4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid

C18H13F3N4O2 — CID 113192978

IUPAC4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)12-2-1-3-14(8-12)25-16-9-15(22-10-23-16)24-13-6-4-11(5-7-13)17(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
InChIKeyAOAMQTYXXVLULS-UHFFFAOYSA-N
MW374.32 g/mol
LogP4.68
Rot. Bonds5

About 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid

4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 113192978) has the molecular formula C18H13F3N4O2 and a molecular weight of 374.32 g/mol. Its IUPAC name is 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID113192978
Molecular FormulaC18H13F3N4O2
Molecular Weight374.32 g/mol
Exact Mass374.10
IUPAC Name4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1
InChIInChI=1S/C18H13F3N4O2/c19-18(20,21)12-2-1-3-14(8-12)25-16-9-15(22-10-23-16)24-13-6-4-11(5-7-13)17(26)27/h1-10H,(H,26,27)(H2,22,23,24,25)
InChIKeyAOAMQTYXXVLULS-UHFFFAOYSA-N
XLogP4.68
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzamide
CID 68969983
4-[[6-(3-methoxycarbonylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192985
4-[[6-(4-bromoanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192964
4-[[6-(methylamino)pyrimidin-4-yl]amino]benzoic acid
CID 69162548
2-[3-(trifluoromethyl)anilino]quinoline-7-carboxylic acid
CID 174186287
2-anilino-N-[3-(trifluoromethyl)phenyl]pyridine-4-carboxamide
CID 109176138
N-methyl-N-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109356472
2-chloro-6-[3-(trifluoromethyl)anilino]pyridine-4-carboxylic acid
CID 43343615
4-[[6-(3,5-dimethylanilino)pyrimidin-4-yl]amino]benzoic acid
CID 113192938
6-[3-(trifluoromethyl)anilino]pyridazine-3-carboxylic acid
CID 60790862
N-(4-methoxyphenyl)-6-[3-(trifluoromethyl)anilino]pyrimidine-4-carboxamide
CID 109358939
2-N,4-N-bis[3-(trifluoromethyl)phenyl]pyridine-2,4-diamine
CID 11696916

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid (CID 113192978) is 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2cc(Nc3cccc(C(F)(F)F)c3)ncn2)cc1.
What is the InChIKey of 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is AOAMQTYXXVLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4O2/c19-18(20,21)12-2-1-3-14(8-12)25-16-9-15(22-10-23-16)24-13-6-4-11(5-7-13)17(26)27/h1-10H,(H,26,27)(H2,22,23,24,25).
What are the key properties of 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid?
4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 374.32 g/mol, XLogP of 4.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 113192978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).