2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

C13H9ClF3N3O2 — CID 68620655

IUPAC2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1ccc(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C13H9ClF3N3O2/c1-6-2-3-9(8(14)4-6)19-12-18-5-7(11(21)22)10(20-12)13(15,16)17/h2-5H,1H3,(H,21,22)(H,18,19,20)
InChIKeyRISWWLWSVFWZJT-UHFFFAOYSA-N
MW331.68 g/mol
LogP3.90
Rot. Bonds3

About 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid

2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (PubChem CID 68620655) has the molecular formula C13H9ClF3N3O2 and a molecular weight of 331.68 g/mol. Its IUPAC name is 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
PubChem CID68620655
Molecular FormulaC13H9ClF3N3O2
Molecular Weight331.68 g/mol
Exact Mass331.03
IUPAC Name2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
SMILESCc1ccc(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)c(Cl)c1
InChIInChI=1S/C13H9ClF3N3O2/c1-6-2-3-9(8(14)4-6)19-12-18-5-7(11(21)22)10(20-12)13(15,16)17/h2-5H,1H3,(H,21,22)(H,18,19,20)
InChIKeyRISWWLWSVFWZJT-UHFFFAOYSA-N
XLogP3.90
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.68
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-chloro-4-(trifluoromethyl)anilino]-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 87518431
2-(2-bromo-4-chloroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68621429
2-(4-chloro-3-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 68620191
2-(2,3-difluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719747
2-(2,4-dichloroanilino)-N-[(4-fluorophenyl)methyl]-4-(trifluoromethyl)pyrimidine-5-carboxamide
CID 10321947
2-(3-fluoroanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 16719433
5-chloro-6-(2-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 28967987
5-bromo-N-(2-chloro-4-methylphenyl)pyrimidin-2-amine
CID 55252301
5-bromo-N-(2-chloro-4-methylphenyl)-4-methoxypyrimidin-2-amine
CID 106998597
2-(3,4-dichloroanilino)-4-methylpyrimidine-5-carboxylic acid
CID 83182017
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
(2-chloro-4-methylphenyl)-[2-(trifluoromethyl)-1,3-thiazol-5-yl]methanone
CID 106865255

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid (CID 68620655) is 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is Cc1ccc(Nc2ncc(C(=O)O)c(C(F)(F)F)n2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
The InChIKey is RISWWLWSVFWZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF3N3O2/c1-6-2-3-9(8(14)4-6)19-12-18-5-7(11(21)22)10(20-12)13(15,16)17/h2-5H,1H3,(H,21,22)(H,18,19,20).
What are the key properties of 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid?
2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid has a molecular weight of 331.68 g/mol, XLogP of 3.90, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylanilino)-4-(trifluoromethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 68620655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).