2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid

C17H18F3N3O2 — CID 164967809

IUPAC2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCc1cc(N(CC(C)C)c2ncc(C(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O2/c1-10(2)9-23(16-21-7-12(8-22-16)15(24)25)14-5-11(3)4-13(6-14)17(18,19)20/h4-8,10H,9H2,1-3H3,(H,24,25)
InChIKeyXZPYSQFDHQHCNA-UHFFFAOYSA-N
MW353.34 g/mol
LogP4.30
Rot. Bonds5

About 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid

2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 164967809) has the molecular formula C17H18F3N3O2 and a molecular weight of 353.34 g/mol. Its IUPAC name is 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
PubChem CID164967809
Molecular FormulaC17H18F3N3O2
Molecular Weight353.34 g/mol
Exact Mass353.14
IUPAC Name2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCc1cc(N(CC(C)C)c2ncc(C(=O)O)cn2)cc(C(F)(F)F)c1
InChIInChI=1S/C17H18F3N3O2/c1-10(2)9-23(16-21-7-12(8-22-16)15(24)25)14-5-11(3)4-13(6-14)17(18,19)20/h4-8,10H,9H2,1-3H3,(H,24,25)
InChIKeyXZPYSQFDHQHCNA-UHFFFAOYSA-N
XLogP4.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (CID 164967809) is 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid is Cc1cc(N(CC(C)C)c2ncc(C(=O)O)cn2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is XZPYSQFDHQHCNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O2/c1-10(2)9-23(16-21-7-12(8-22-16)15(24)25)14-5-11(3)4-13(6-14)17(18,19)20/h4-8,10H,9H2,1-3H3,(H,24,25).
What are the key properties of 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 353.34 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-N-(2-methylpropyl)-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 164967809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).