2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid

C14H10F3N3O3 — CID 76900498

IUPAC2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C14H10F3N3O3/c1-7-4-5-18-13(19-7)20-11(21)9-3-2-8(14(15,16)17)6-10(9)12(22)23/h2-6H,1H3,(H,22,23)(H,18,19,20,21)
InChIKeyKFZYQRJIYWGSCY-UHFFFAOYSA-N
MW325.25 g/mol
LogP2.75
Rot. Bonds3

About 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid

2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid (PubChem CID 76900498) has the molecular formula C14H10F3N3O3 and a molecular weight of 325.25 g/mol. Its IUPAC name is 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
PubChem CID76900498
Molecular FormulaC14H10F3N3O3
Molecular Weight325.25 g/mol
Exact Mass325.07
IUPAC Name2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
SMILESCc1ccnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1
InChIInChI=1S/C14H10F3N3O3/c1-7-4-5-18-13(19-7)20-11(21)9-3-2-8(14(15,16)17)6-10(9)12(22)23/h2-6H,1H3,(H,22,23)(H,18,19,20,21)
InChIKeyKFZYQRJIYWGSCY-UHFFFAOYSA-N
XLogP2.75
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.25
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(Pyridin-2-yl)carbamoyl]benzoic acid
CID 671082
2-((6-Methylpyridin-2-yl)carbamoyl)-5-(trifluoromethyl)benzoic acid
CID 72706115
6-(3-Fluoro-4-methylphenyl)pyrimidine-4-carboxylic acid
CID 71282761
6-[4-Fluoro-3-(trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 44633152
6-[3-(Trifluoromethyl)phenyl]pyrimidine-4-carboxylic acid
CID 44633259
6-(3-Methylphenyl)pyrimidine-4-carboxylic acid
CID 44633929
2-[(5,6-Dimethylpyridin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid
CID 72947893
3-[(Pyrimidin-2-yl)amino]benzoic acid
CID 16228585
4-[2-(Phenylamino)-4-pyrimidinyl]benzoic acid
CID 44453852
4-[2-(4-Pyridinylamino)-4-pyrimidinyl]benzoic acid
CID 44453853
4-[2-(3-Phenylanilino)pyrimidin-4-yl]benzoic acid
CID 145963006
4-(2-Aminopyrimidin-4-yl)-2-cyclopentylbenzoic acid
CID 164612452

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The IUPAC name of 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid (CID 76900498) is 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The canonical SMILES for 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid is Cc1ccnc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1.
What is the InChIKey of 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
The InChIKey is KFZYQRJIYWGSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O3/c1-7-4-5-18-13(19-7)20-11(21)9-3-2-8(14(15,16)17)6-10(9)12(22)23/h2-6H,1H3,(H,22,23)(H,18,19,20,21).
What are the key properties of 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid?
2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid has a molecular weight of 325.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylpyrimidin-2-yl)carbamoyl]-5-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 76900498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).