4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid

C12H10N2O3 — CID 105487597

IUPAC4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc(=O)[nH]1
InChIInChI=1S/C12H10N2O3/c1-7-6-10(14-12(17)13-7)8-2-4-9(5-3-8)11(15)16/h2-6H,1H3,(H,15,16)(H,13,14,17)
InChIKeyBSLITXMELTYGSR-UHFFFAOYSA-N
MW230.22 g/mol
LogP1.44
Rot. Bonds2

About 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid

4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid (PubChem CID 105487597) has the molecular formula C12H10N2O3 and a molecular weight of 230.22 g/mol. Its IUPAC name is 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid
PubChem CID105487597
Molecular FormulaC12H10N2O3
Molecular Weight230.22 g/mol
Exact Mass230.07
IUPAC Name4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid
SMILESCc1cc(-c2ccc(C(=O)O)cc2)nc(=O)[nH]1
InChIInChI=1S/C12H10N2O3/c1-7-6-10(14-12(17)13-7)8-2-4-9(5-3-8)11(15)16/h2-6H,1H3,(H,15,16)(H,13,14,17)
InChIKeyBSLITXMELTYGSR-UHFFFAOYSA-N
XLogP1.44
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.22
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(3-acetylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 105485427
2-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid
CID 105487601
6-methyl-4-(4-piperazin-1-ylphenyl)-1H-pyrimidin-2-one
CID 96667655
4-(furan-3-yl)-6-methyl-1H-pyrimidin-2-one
CID 103922854
4-[4-(4-methylphenyl)-6-phenyl-2-pyridinyl]benzoic acid
CID 54333176
4-(4-methoxy-3-methylphenyl)-6-methyl-1H-pyrimidin-2-one
CID 116894741
4-(4-amino-3-methoxyphenyl)-6-methyl-1H-pyrimidin-2-one
CID 82474736
4-(5-methyl-1H-imidazol-2-yl)benzoic acid
CID 57290207
4-(6-methylpyridazin-3-yl)benzoic acid
CID 53426337
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585
4-(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)benzoic acid
CID 164581256
4-(3,4-difluorophenyl)-2-oxo-1H-pyrimidine-6-carboxylic acid
CID 79021570

Frequently Asked Questions

What is the IUPAC name of 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid?
The IUPAC name of 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid (CID 105487597) is 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid.
What is the SMILES notation for 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid?
The canonical SMILES for 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid is Cc1cc(-c2ccc(C(=O)O)cc2)nc(=O)[nH]1.
What is the InChIKey of 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid?
The InChIKey is BSLITXMELTYGSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O3/c1-7-6-10(14-12(17)13-7)8-2-4-9(5-3-8)11(15)16/h2-6H,1H3,(H,15,16)(H,13,14,17).
What are the key properties of 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid?
4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid has a molecular weight of 230.22 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-methyl-2-oxo-1H-pyrimidin-4-yl)benzoic acid is sourced from PubChem (CID 105487597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).