3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid

C12H7F3N2O3 — CID 148740046

IUPAC3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C12H7F3N2O3/c13-12(14,15)8-5-9(18)17-10(16-8)6-2-1-3-7(4-6)11(19)20/h1-5H,(H,19,20)(H,16,17,18)
InChIKeyOCQRKTNDFWQRDN-UHFFFAOYSA-N
MW284.19 g/mol
LogP2.15
Rot. Bonds2

About 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid

3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid (PubChem CID 148740046) has the molecular formula C12H7F3N2O3 and a molecular weight of 284.19 g/mol. Its IUPAC name is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid
PubChem CID148740046
Molecular FormulaC12H7F3N2O3
Molecular Weight284.19 g/mol
Exact Mass284.04
IUPAC Name3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1
InChIInChI=1S/C12H7F3N2O3/c13-12(14,15)8-5-9(18)17-10(16-8)6-2-1-3-7(4-6)11(19)20/h1-5H,(H,19,20)(H,16,17,18)
InChIKeyOCQRKTNDFWQRDN-UHFFFAOYSA-N
XLogP2.15
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dichloro-4-pyridinyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 135794340
4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-2-phenyl-1H-pyrimidin-6-one
CID 135446520
2-[3-(6-carboxy-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-carboxylic acid;hydrochloride
CID 2728750
2-(2-fluorophenyl)-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 136740728
2-phenyl-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-1H-pyrimidin-6-one
CID 136852890
2-[[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 136923123
3-(5-methyl-1H-imidazo[4,5-b]pyridin-2-yl)benzoic acid
CID 81137604
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-[3-[4-(furan-3-yl)-6-(trifluoromethyl)pyrimidin-2-yl]phenyl]benzoic acid
CID 118586574
6-(4-methyl-6-oxo-1H-pyrimidin-2-yl)naphthalene-2-carboxylic acid
CID 135433531
3-(2-oxo-1H-pyridin-4-yl)benzoic acid
CID 53217736
3-(4,6-diamino-1,3,5-triazin-2-yl)benzoic acid
CID 139724485

Frequently Asked Questions

What is the IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid?
The IUPAC name of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid (CID 148740046) is 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid.
What is the SMILES notation for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid?
The canonical SMILES for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid is O=C(O)c1cccc(-c2nc(C(F)(F)F)cc(=O)[nH]2)c1.
What is the InChIKey of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid?
The InChIKey is OCQRKTNDFWQRDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7F3N2O3/c13-12(14,15)8-5-9(18)17-10(16-8)6-2-1-3-7(4-6)11(19)20/h1-5H,(H,19,20)(H,16,17,18).
What are the key properties of 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid?
3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid has a molecular weight of 284.19 g/mol, XLogP of 2.15, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]benzoic acid is sourced from PubChem (CID 148740046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).