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

C22H21N3O2 — CID 54586991

IUPAC4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(C)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21N3O2/c1-4-5-19-15(3)23-20(16-8-6-14(2)7-9-16)25-21(19)24-18-12-10-17(11-13-18)22(26)27/h4,6-13H,1,5H2,2-3H3,(H,26,27)(H,23,24,25)
InChIKeyHTOSQCGNJVWEKE-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.93
Rot. Bonds6

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

4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 54586991) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID54586991
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(C)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H21N3O2/c1-4-5-19-15(3)23-20(16-8-6-14(2)7-9-16)25-21(19)24-18-12-10-17(11-13-18)22(26)27/h4,6-13H,1,5H2,2-3H3,(H,26,27)(H,23,24,25)
InChIKeyHTOSQCGNJVWEKE-UHFFFAOYSA-N
XLogP4.93
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]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

Frequently Asked Questions

What is the IUPAC name of 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 54586991) is 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(C)nc(-c2ccc(C)cc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is HTOSQCGNJVWEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-4-5-19-15(3)23-20(16-8-6-14(2)7-9-16)25-21(19)24-18-12-10-17(11-13-18)22(26)27/h4,6-13H,1,5H2,2-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[6-methyl-2-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 359.43 g/mol, XLogP of 4.93, 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-(4-methylphenyl)-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 54586991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).