4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

C14H14N2O4 — CID 62024053

IUPAC4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1Cn1cnc(C)cc1=O
InChIInChI=1S/C14H14N2O4/c1-9-5-13(17)16(8-15-9)7-11-6-10(14(18)19)3-4-12(11)20-2/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyIIMYZINKOZNCFQ-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.31
Rot. Bonds4

About 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 62024053) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID62024053
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Name4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCOc1ccc(C(=O)O)cc1Cn1cnc(C)cc1=O
InChIInChI=1S/C14H14N2O4/c1-9-5-13(17)16(8-15-9)7-11-6-10(14(18)19)3-4-12(11)20-2/h3-6,8H,7H2,1-2H3,(H,18,19)
InChIKeyIIMYZINKOZNCFQ-UHFFFAOYSA-N
XLogP1.31
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methoxy-3-[(5-methyl-2-oxopyrimidin-1-yl)methyl]benzoic acid
CID 63206349
4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114014668
3-[(5-fluoro-2,4-dioxopyrimidin-1-yl)methyl]-4-methoxybenzoic acid
CID 63556801
methyl 4-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoate
CID 61224361
3-[(2,5-dioxoimidazolidin-1-yl)methyl]-4-methoxybenzoic acid
CID 62023502
3-[(3-bromo-4-methoxyphenyl)methyl]-6-methylpyrimidin-4-one
CID 54970847
3-[(2-methoxyphenyl)methyl]benzimidazole-5-carboxylic acid
CID 82769947
4-methoxy-3-(3-methyl-1,2,4-triazol-1-yl)benzoic acid
CID 82513143
3-[(dimethylamino)methyl]-4-methoxybenzoic acid;hydrochloride
CID 46736545
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-methoxybenzoic acid
CID 62019164
3-[(5-ethyl-2-methoxyphenyl)methyl]-5-methylimidazole-4-carboxylic acid
CID 82306920
4-methoxy-3-[(4-methylpiperidin-1-yl)methyl]benzoic acid
CID 62019516

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (CID 62024053) is 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is COc1ccc(C(=O)O)cc1Cn1cnc(C)cc1=O.
What is the InChIKey of 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is IIMYZINKOZNCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-9-5-13(17)16(8-15-9)7-11-6-10(14(18)19)3-4-12(11)20-2/h3-6,8H,7H2,1-2H3,(H,18,19).
What are the key properties of 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 274.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 62024053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).