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

C21H19N3O2 — CID 826384

IUPAC4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H19N3O2/c1-3-7-18-14(2)22-19(15-8-5-4-6-9-15)24-20(18)23-17-12-10-16(11-13-17)21(25)26/h3-6,8-13H,1,7H2,2H3,(H,25,26)(H,22,23,24)
InChIKeySQYRBODOBCAROZ-UHFFFAOYSA-N
MW345.40 g/mol
LogP4.62
Rot. Bonds6

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

4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 826384) has the molecular formula C21H19N3O2 and a molecular weight of 345.40 g/mol. Its IUPAC name is 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
PubChem CID826384
Molecular FormulaC21H19N3O2
Molecular Weight345.40 g/mol
Exact Mass345.15
IUPAC Name4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H19N3O2/c1-3-7-18-14(2)22-19(15-8-5-4-6-9-15)24-20(18)23-17-12-10-16(11-13-17)21(25)26/h3-6,8-13H,1,7H2,2H3,(H,25,26)(H,22,23,24)
InChIKeySQYRBODOBCAROZ-UHFFFAOYSA-N
XLogP4.62
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-({4-[(2-Chlorophenyl)amino]pyrimidin-2-Yl}amino)benzoic Acid
CID 56587959
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
Bisanilinopyrimidine, 4a
CID 70702132
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
3-[(6-Methylquinazolin-4-yl)amino]benzoic acid
CID 735129
2-({2-[(3-Fluoro-4-methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647258
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958

Frequently Asked Questions

What is the IUPAC name of 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (CID 826384) is 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is SQYRBODOBCAROZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O2/c1-3-7-18-14(2)22-19(15-8-5-4-6-9-15)24-20(18)23-17-12-10-16(11-13-17)21(25)26/h3-6,8-13H,1,7H2,2H3,(H,25,26)(H,22,23,24).
What are the key properties of 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid has a molecular weight of 345.40 g/mol, XLogP of 4.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 826384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).