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5-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
3439
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Molecular Formular:
C4H5N3O2
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Molecular Mass:
127.1014
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Monoisotopic Mass:
127.03817642
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SMILES and InChIs
SMILES:
Nc1c[nH]c(=O)[nH]c1=O
Canonical SMILES:
Nc1c[nH]c(=O)[nH]c1=O
InChI:
InChI=1S/C4H5N3O2/c5-2-1-6-4(9)7-3(2)8/h1H,5H2,(H2,6,7,8,9)
InChIKey:
BISHACNKZIBDFM-UHFFFAOYSA-N
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Cite this record
CBID:3439 http://www.chembase.cn/molecule-3439.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-amino-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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5-amino-1,3-dihydropyrimidine-2,4-dione
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Synonyms
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5-Amino-1h-Pyrimidine-2,4-Dione
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5-AMINO-2,4-DIHYDROXYPYRIMIDINE
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5-aminopyrimidine-2,4(1H,3H)-dione
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5-Aminouracil
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5-Amino-2,4-dihydroxypyrimidine
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5-Amino-2,4-pyrimidinediol
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5-AMINOURACIL
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5-氨基-2,4-二羟基嘧啶
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5-氨基-2,4-嘧啶二醇
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5-氨基尿嘧啶
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5-氨基脲嘧啶
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CAS Number
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EC Number
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MDL Number
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Beilstein Number
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PubChem SID
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PubChem CID
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
ALOGPS 2.1
Acid pKa
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8.573143
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H Acceptors
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3
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H Donor
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3
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LogD (pH = 5.5)
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-1.739659
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LogD (pH = 7.4)
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-1.7671776
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Log P
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-1.7392963
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Molar Refractivity
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29.5942 cm3
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Polarizability
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10.840235 Å3
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Polar Surface Area
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84.22 Å2
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Rotatable Bonds
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0
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Lipinski's Rule of Five
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true
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Log P
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-1.58
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LOG S
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-1.05
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Solubility (Water)
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1.13e+01 g/l
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DETAILS
DETAILS
MP Biomedicals
DrugBank
Sigma Aldrich
REFERENCES
REFERENCES
From Suppliers
Google Scholar
PubMed
Google Books
- • Condensation with crotonaldehyde gives 2,4-dioxo-6-methylpyrido[3,2-d]pyrimidine: J. Chem. Soc. (C), 1745 (1967). An improved procedure has been used in synthesis of inhibitors of human thymidylate synthase: J. Med. Chem., 27, 1710 (1984), and of dihydrofolate reductases: J. Med. Chem., 39, 1836 (1996):
- • Review of the use of uracils as starting materials in heterocyclic synthesis: Adv. Heterocycl. Chem., 55, 130 (1992).
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PATENTS
PATENTS
PubChem Patent
Google Patent