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41862-11-7 molecular structure
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6-amino-1-benzyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

ChemBase ID: 113473
Molecular Formular: C11H11N3O2
Molecular Mass: 217.22394
Monoisotopic Mass: 217.08512661
SMILES and InChIs

SMILES:
n1(c(=O)[nH]c(=O)cc1N)Cc1ccccc1
Canonical SMILES:
O=c1cc(N)n(c(=O)[nH]1)Cc1ccccc1
InChI:
InChI=1S/C11H11N3O2/c12-9-6-10(15)13-11(16)14(9)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H,13,15,16)
InChIKey:
QMKJOZVQZBJSEC-UHFFFAOYSA-N

Cite this record

CBID:113473 http://www.chembase.cn/molecule-113473.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-amino-1-benzyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
IUPAC Traditional name
6-amino-1-benzyl-3H-pyrimidine-2,4-dione
Synonyms
6-Amino-1-(phenylmethyl)-2,4(1H,3H)-pyrimidinedione
NSC 70496
6-Amino-1-benzyl-1,3-dihydropyrimidine-2,4-dione
6-Amino-1-benzyluracil
6-amino-1-benzylpyrimidine-2,4(1H,3H)-dione
6-Amino-1-benzyl-1H-pyrimidine-2,4-dione
CAS Number
41862-11-7
MDL Number
MFCD00205031
PubChem SID
162100158
PubChem CID
250746

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.959985  H Acceptors
H Donor LogD (pH = 5.5) 0.5900276 
LogD (pH = 7.4) 0.5904575  Log P 0.59165883 
Molar Refractivity 68.4146 cm3 Polarizability 22.135946 Å3
Polar Surface Area 75.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Aq. Base expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
284 - 286°C expand Show data source
289-291°C dec. expand Show data source
Partition Coefficient
0.544 expand Show data source
Hydrophobicity(logP)
0.441 expand Show data source
MSDS Link
Download expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Kalla, R., et al.: Bioorg. Med. Chem. Lett., 18, 1397 (2008)
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PATENTS

PATENTS

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INTERNET

INTERNET

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