4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid

C22H18F3N3O2 — CID 129051973

IUPAC4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(N(C)c2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C22H18F3N3O2/c1-3-7-17-18(22(23,24)25)26-19(14-8-5-4-6-9-14)27-20(17)28(2)16-12-10-15(11-13-16)21(29)30/h3-6,8-13H,1,7H2,2H3,(H,29,30)
InChIKeyWFLMIJKKTIOYSO-UHFFFAOYSA-N
MW413.40 g/mol
LogP5.36
Rot. Bonds6

About 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid

4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 129051973) has the molecular formula C22H18F3N3O2 and a molecular weight of 413.40 g/mol. Its IUPAC name is 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID129051973
Molecular FormulaC22H18F3N3O2
Molecular Weight413.40 g/mol
Exact Mass413.14
IUPAC Name4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(N(C)c2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C22H18F3N3O2/c1-3-7-17-18(22(23,24)25)26-19(14-8-5-4-6-9-14)27-20(17)28(2)16-12-10-15(11-13-16)21(29)30/h3-6,8-13H,1,7H2,2H3,(H,29,30)
InChIKeyWFLMIJKKTIOYSO-UHFFFAOYSA-N
XLogP5.36
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.40
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
Bisanilinopyrimidine, 3n
CID 70702127
3-[6-[2-(2,4-Difluorophenyl)ethylamino]-2-methoxypyrimidin-4-yl]benzoic acid
CID 11717959
Stk008107
CID 694929
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
4-({4-[(2-Fluorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587961
4-[(4-{[2-(Trifluoromethyl)phenyl]amino}pyrimidin-2-Yl)amino]benzoic Acid
CID 56587963
Bisanilinopyrimidine, 3j
CID 70702125
Bisanilinopyrimidine, 6m
CID 70702142
4-[[5-Fluoro-4-(2-fluoroanilino)pyrimidin-2-yl]amino]benzoic acid
CID 155510791
4-(4-Quinazolinylamino)benzoic acid hydrochloride
CID 2788197

Frequently Asked Questions

What is the IUPAC name of 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid (CID 129051973) is 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid is C=CCc1c(N(C)c2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is WFLMIJKKTIOYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O2/c1-3-7-17-18(22(23,24)25)26-19(14-8-5-4-6-9-14)27-20(17)28(2)16-12-10-15(11-13-16)21(29)30/h3-6,8-13H,1,7H2,2H3,(H,29,30).
What are the key properties of 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 413.40 g/mol, XLogP of 5.36, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 129051973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).