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

C16H16F3N3O2 — CID 164967808

IUPAC2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCc1cc(N(c2ncc(C(=O)O)cn2)C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c1-9(2)22(15-20-7-11(8-21-15)14(23)24)13-5-10(3)4-12(6-13)16(17,18)19/h4-9H,1-3H3,(H,23,24)
InChIKeyKGQBQHMXPMOCAE-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.05
Rot. Bonds4

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

2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (PubChem CID 164967808) has the molecular formula C16H16F3N3O2 and a molecular weight of 339.32 g/mol. Its IUPAC name is 2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
PubChem CID164967808
Molecular FormulaC16H16F3N3O2
Molecular Weight339.32 g/mol
Exact Mass339.12
IUPAC Name2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid
SMILESCc1cc(N(c2ncc(C(=O)O)cn2)C(C)C)cc(C(F)(F)F)c1
InChIInChI=1S/C16H16F3N3O2/c1-9(2)22(15-20-7-11(8-21-15)14(23)24)13-5-10(3)4-12(6-13)16(17,18)19/h4-9H,1-3H3,(H,23,24)
InChIKeyKGQBQHMXPMOCAE-UHFFFAOYSA-N
XLogP4.05
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-methyl-N-propan-2-yl-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-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The IUPAC name of 2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid (CID 164967808) is 2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid is Cc1cc(N(c2ncc(C(=O)O)cn2)C(C)C)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
The InChIKey is KGQBQHMXPMOCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N3O2/c1-9(2)22(15-20-7-11(8-21-15)14(23)24)13-5-10(3)4-12(6-13)16(17,18)19/h4-9H,1-3H3,(H,23,24).
What are the key properties of 2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid?
2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid has a molecular weight of 339.32 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-N-propan-2-yl-5-(trifluoromethyl)anilino]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 164967808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).