4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

C13H11FN2O3 — CID 114014668

IUPAC4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCc1cc(=O)n(Cc2cc(F)ccc2C(=O)O)cn1
InChIInChI=1S/C13H11FN2O3/c1-8-4-12(17)16(7-15-8)6-9-5-10(14)2-3-11(9)13(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyNZYZZQSAHHWNKN-UHFFFAOYSA-N
MW262.24 g/mol
LogP1.44
Rot. Bonds3

About 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid

4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (PubChem CID 114014668) has the molecular formula C13H11FN2O3 and a molecular weight of 262.24 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
PubChem CID114014668
Molecular FormulaC13H11FN2O3
Molecular Weight262.24 g/mol
Exact Mass262.08
IUPAC Name4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
SMILESCc1cc(=O)n(Cc2cc(F)ccc2C(=O)O)cn1
InChIInChI=1S/C13H11FN2O3/c1-8-4-12(17)16(7-15-8)6-9-5-10(14)2-3-11(9)13(18)19/h2-5,7H,6H2,1H3,(H,18,19)
InChIKeyNZYZZQSAHHWNKN-UHFFFAOYSA-N
XLogP1.44
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.24
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(aminomethyl)-5-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 64764830
2-[(2,4-dimethyl-6-oxopyrimidin-1-yl)methyl]-4-fluorobenzoic acid
CID 107908250
2-fluoro-5-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 114012243
4-methoxy-3-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 62024053
3-[(3-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 95921531
3-[(4-amino-2-fluorophenyl)methyl]-6-methylpyrimidin-4-one
CID 64769849
2-ethyl-4-fluorobenzoic acid
CID 22101376
5-fluoro-2-[(6-oxopyrimidin-1-yl)methyl]benzoic acid
CID 55237238
4-fluoro-2-[(4-methylpyrazol-1-yl)methyl]benzoic acid
CID 104651148
4-fluoro-2-[(5-methylindol-1-yl)methyl]benzoic acid
CID 107908248
2-[(dimethylamino)methyl]-4-fluorobenzoic acid
CID 107907408
3-[[5-(aminomethyl)-2-fluorophenyl]methyl]-6-methylpyrimidin-4-one
CID 61227116

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The IUPAC name of 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid (CID 114014668) is 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is Cc1cc(=O)n(Cc2cc(F)ccc2C(=O)O)cn1.
What is the InChIKey of 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
The InChIKey is NZYZZQSAHHWNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN2O3/c1-8-4-12(17)16(7-15-8)6-9-5-10(14)2-3-11(9)13(18)19/h2-5,7H,6H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid?
4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid has a molecular weight of 262.24 g/mol, XLogP of 1.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methyl-6-oxopyrimidin-1-yl)methyl]benzoic acid is sourced from PubChem (CID 114014668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).