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162214543 molecular structure
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2-hydroxy-5-(2-methylpropyl)-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid

ChemBase ID: 120190
Molecular Formular: C12H13N3O4
Molecular Mass: 263.24932
Monoisotopic Mass: 263.09060591
SMILES and InChIs

SMILES:
n1c2c(c(=O)[nH]c1O)c(cc(n2)C(=O)O)CC(C)C
Canonical SMILES:
CC(Cc1cc(nc2c1c(=O)[nH]c(n2)O)C(=O)O)C
InChI:
InChI=1S/C12H13N3O4/c1-5(2)3-6-4-7(11(17)18)13-9-8(6)10(16)15-12(19)14-9/h4-5H,3H2,1-2H3,(H,17,18)(H2,13,14,15,16,19)
InChIKey:
WEIANLGKIOWDFR-UHFFFAOYSA-N

Cite this record

CBID:120190 http://www.chembase.cn/molecule-120190.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-hydroxy-5-(2-methylpropyl)-4-oxo-3H,4H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
IUPAC Traditional name
2-hydroxy-5-(2-methylpropyl)-4-oxo-3H-pyrido[2,3-d]pyrimidine-7-carboxylic acid
Synonyms
2-hydroxy-5-isobutyl-4-oxo-3,4-dihydropyrido[2,3-d]pyrimidine-7-carboxylic acid
PubChem SID
162214543
PubChem CID
56723710

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 56723710 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.458346  H Acceptors
H Donor LogD (pH = 5.5) 0.29121163 
LogD (pH = 7.4) -2.1182957  Log P 2.3566337 
Molar Refractivity 68.3638 cm3 Polarizability 24.312086 Å3
Polar Surface Area 111.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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