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

C21H16F3N3O2 — CID 129051957

IUPAC4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c1-2-6-16-17(21(22,23)24)26-18(13-7-4-3-5-8-13)27-19(16)25-15-11-9-14(10-12-15)20(28)29/h2-5,7-12H,1,6H2,(H,28,29)(H,25,26,27)
InChIKeyZAFMYTXBZLETPN-UHFFFAOYSA-N
MW399.37 g/mol
LogP5.33
Rot. Bonds6

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

4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid (PubChem CID 129051957) has the molecular formula C21H16F3N3O2 and a molecular weight of 399.37 g/mol. Its IUPAC name is 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
PubChem CID129051957
Molecular FormulaC21H16F3N3O2
Molecular Weight399.37 g/mol
Exact Mass399.12
IUPAC Name4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C21H16F3N3O2/c1-2-6-16-17(21(22,23)24)26-18(13-7-4-3-5-8-13)27-19(16)25-15-11-9-14(10-12-15)20(28)29/h2-5,7-12H,1,6H2,(H,28,29)(H,25,26,27)
InChIKeyZAFMYTXBZLETPN-UHFFFAOYSA-N
XLogP5.33
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.37
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-({4-[(2-Chlorophenyl)amino]-5-Fluoropyrimidin-2-Yl}amino)benzoic Acid
CID 56587966
4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
4-(2-(2,4,6-Triaminopyrimidin-5-yl)diazen-1-yl)benzoic acid
CID 17893
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
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
2-[(2-{[4-(Trifluoromethyl)phenyl]amino}pyrimidin-4-yl)amino]benzoic acid
CID 23647261
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-(Biphenyl-2-Ylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587962

Frequently Asked Questions

What is the IUPAC name of 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid (CID 129051957) is 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid is C=CCc1c(Nc2ccc(C(=O)O)cc2)nc(-c2ccccc2)nc1C(F)(F)F.
What is the InChIKey of 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is ZAFMYTXBZLETPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O2/c1-2-6-16-17(21(22,23)24)26-18(13-7-4-3-5-8-13)27-19(16)25-15-11-9-14(10-12-15)20(28)29/h2-5,7-12H,1,6H2,(H,28,29)(H,25,26,27).
What are the key properties of 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid?
4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 399.37 g/mol, XLogP of 5.33, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-phenyl-5-prop-2-enyl-6-(trifluoromethyl)pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 129051957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).