3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

C19H15F3N4O2 — CID 118307564

IUPAC3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(N)cc(C(=O)O)c2)c1
InChIInChI=1S/C19H15F3N4O2/c1-10-4-11(12-6-13(17(27)28)8-14(23)7-12)9-15(5-10)25-18-24-3-2-16(26-18)19(20,21)22/h2-9H,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyQTGJBGPHXCYGOR-UHFFFAOYSA-N
MW388.35 g/mol
LogP4.49
Rot. Bonds4

About 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid

3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (PubChem CID 118307564) has the molecular formula C19H15F3N4O2 and a molecular weight of 388.35 g/mol. Its IUPAC name is 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
PubChem CID118307564
Molecular FormulaC19H15F3N4O2
Molecular Weight388.35 g/mol
Exact Mass388.11
IUPAC Name3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid
SMILESCc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(N)cc(C(=O)O)c2)c1
InChIInChI=1S/C19H15F3N4O2/c1-10-4-11(12-6-13(17(27)28)8-14(23)7-12)9-15(5-10)25-18-24-3-2-16(26-18)19(20,21)22/h2-9H,23H2,1H3,(H,27,28)(H,24,25,26)
InChIKeyQTGJBGPHXCYGOR-UHFFFAOYSA-N
XLogP4.49
TPSA101.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid with MolForge

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

Launch Full Analysis

Related Compounds

Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
4-{6-[(3R,4S)-3-amino-4-(2,4,5-trifluorophenyl)pyrrolidin-1-yl]pyrimidin-4-yl}benzoic acid
CID 23647108
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257
2-({2-[(3-Fluoro-4-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647258
2-[(2-{[3-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647260

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The IUPAC name of 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid (CID 118307564) is 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid.
What is the SMILES notation for 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The canonical SMILES for 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2cc(N)cc(C(=O)O)c2)c1.
What is the InChIKey of 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
The InChIKey is QTGJBGPHXCYGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4O2/c1-10-4-11(12-6-13(17(27)28)8-14(23)7-12)9-15(5-10)25-18-24-3-2-16(26-18)19(20,21)22/h2-9H,23H2,1H3,(H,27,28)(H,24,25,26).
What are the key properties of 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid?
3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid has a molecular weight of 388.35 g/mol, XLogP of 4.49, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]benzoic acid is sourced from PubChem (CID 118307564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).