2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C12H9ClN2O4 — CID 137314859

IUPAC2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccc(Cl)cc2)[nH]c(=O)c1O
InChIInChI=1S/C12H9ClN2O4/c13-7-3-1-6(2-4-7)5-8-14-9(12(18)19)10(16)11(17)15-8/h1-4,16H,5H2,(H,18,19)(H,14,15,17)
InChIKeyCXPARKWGPNKFSP-UHFFFAOYSA-N
MW280.67 g/mol
LogP1.42
Rot. Bonds3

About 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 137314859) has the molecular formula C12H9ClN2O4 and a molecular weight of 280.67 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID137314859
Molecular FormulaC12H9ClN2O4
Molecular Weight280.67 g/mol
Exact Mass280.03
IUPAC Name2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccc(Cl)cc2)[nH]c(=O)c1O
InChIInChI=1S/C12H9ClN2O4/c13-7-3-1-6(2-4-7)5-8-14-9(12(18)19)10(16)11(17)15-8/h1-4,16H,5H2,(H,18,19)(H,14,15,17)
InChIKeyCXPARKWGPNKFSP-UHFFFAOYSA-N
XLogP1.42
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.67
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-Benzyl-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 135465481
2-(3,4-Dichlorobenzyl)-5,6-Dihydroxypyrimidine-4-Carboxylic Acid
CID 135566479
5-Hydroxy-6-oxo-2-phenyl-3,6-dihydropyrimidine-4-carboxylic acid
CID 135406878
2-(4-Chlorophenyl)-5,6-dihydroxypyrimidine-4-carboxylic acid
CID 135434387
Pyrimidinol carboxylic acid, 8
CID 135928510
Methyl 2-benzyl-5,6-dihydroxypyrimidine-4-carboxylate
CID 135466449
2-[(4-fluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 136086816
5-hydroxy-2-[(4-methylphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168278513
2-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168284775
methyl 2-[(3,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 135928512
2-(3-Chloro-4-methyl-phenyl)-5,6-dihydroxy-pyrimidine-4-carboxylic acid
CID 137314863
methyl 2-[(2,4-dichlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 168279151

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 137314859) is 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(Cc2ccc(Cl)cc2)[nH]c(=O)c1O.
What is the InChIKey of 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is CXPARKWGPNKFSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4/c13-7-3-1-6(2-4-7)5-8-14-9(12(18)19)10(16)11(17)15-8/h1-4,16H,5H2,(H,18,19)(H,14,15,17).
What are the key properties of 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 280.67 g/mol, XLogP of 1.42, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 137314859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).