2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

C12H10N2O4 — CID 135465481

IUPAC2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C12H10N2O4/c15-10-9(12(17)18)13-8(14-11(10)16)6-7-4-2-1-3-5-7/h1-5,15H,6H2,(H,17,18)(H,13,14,16)
InChIKeyKKFDSUVIQPBLJU-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.76
Rot. Bonds3

About 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid

2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (PubChem CID 135465481) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
PubChem CID135465481
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
SMILESO=C(O)c1nc(Cc2ccccc2)[nH]c(=O)c1O
InChIInChI=1S/C12H10N2O4/c15-10-9(12(17)18)13-8(14-11(10)16)6-7-4-2-1-3-5-7/h1-5,15H,6H2,(H,17,18)(H,13,14,16)
InChIKeyKKFDSUVIQPBLJU-UHFFFAOYSA-N
XLogP0.76
TPSA103.28 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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
Methyl 5-hydroxy-6-oxo-2-phenyl-3,6-dihydropyrimidine-4-carboxylate
CID 135483599
Pyrimidinol carboxylic acid, 8
CID 135928510
5-hydroxy-6-oxo-2-(4-phenylphenyl)-1H-pyrimidine-4-carboxylic acid
CID 168278970
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
Methyl 2-(4-fluorophenyl)-5,6-dihydroxypyrimidine-4-carboxylate
CID 136098690
5-hydroxy-2-[(4-methylphenyl)methyl]-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168278513
2-(4-fluorophenyl)-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168279888
2-[(3,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid
CID 168284775
methyl 2-[(2,4-difluorophenyl)methyl]-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylate
CID 168293156

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The IUPAC name of 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid (CID 135465481) is 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is O=C(O)c1nc(Cc2ccccc2)[nH]c(=O)c1O.
What is the InChIKey of 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
The InChIKey is KKFDSUVIQPBLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-10-9(12(17)18)13-8(14-11(10)16)6-7-4-2-1-3-5-7/h1-5,15H,6H2,(H,17,18)(H,13,14,16).
What are the key properties of 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid?
2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid has a molecular weight of 246.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-5-hydroxy-6-oxo-1H-pyrimidine-4-carboxylic acid is sourced from PubChem (CID 135465481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).