4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid

C15H16N2O3 — CID 114485598

IUPAC4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)O)cc2C)c(=O)n1
InChIInChI=1S/C15H16N2O3/c1-9-6-12(14(18)19)4-5-13(9)8-17-11(3)7-10(2)16-15(17)20/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyZSLIOUKWCVSSHR-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.92
Rot. Bonds3

About 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid

4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid (PubChem CID 114485598) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid
PubChem CID114485598
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid
SMILESCc1cc(C)n(Cc2ccc(C(=O)O)cc2C)c(=O)n1
InChIInChI=1S/C15H16N2O3/c1-9-6-12(14(18)19)4-5-13(9)8-17-11(3)7-10(2)16-15(17)20/h4-7H,8H2,1-3H3,(H,18,19)
InChIKeyZSLIOUKWCVSSHR-UHFFFAOYSA-N
XLogP1.92
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477593
3-methyl-4-[(2-oxo-1-pyridinyl)methyl]benzoic acid
CID 114485600
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
3-methyl-4-(methylaminomethyl)benzoic acid
CID 117219353
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-(4,6-dimethyl-2-oxopyrimidin-1-yl)-2,2-dimethylbutanoic acid
CID 65248075
1-[(2-chloro-3-pyridinyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 62470411
3-bromo-4-[(2-methoxy-4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 102766275
4-[(3-methoxy-6-oxopyridazin-1-yl)methyl]-3-methylbenzoic acid
CID 105062208
4-[(4-iodopyrazol-1-yl)methyl]-3-methylbenzoic acid
CID 114485641
3-[3-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908378
1-[(2-bromo-5-methoxyphenyl)methyl]-4,6-dimethylpyrimidin-2-one
CID 65325926

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid (CID 114485598) is 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid is Cc1cc(C)n(Cc2ccc(C(=O)O)cc2C)c(=O)n1.
What is the InChIKey of 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid?
The InChIKey is ZSLIOUKWCVSSHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-9-6-12(14(18)19)4-5-13(9)8-17-11(3)7-10(2)16-15(17)20/h4-7H,8H2,1-3H3,(H,18,19).
What are the key properties of 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid?
4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid has a molecular weight of 272.30 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 114485598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).