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

C22H21N3O2 — CID 129051991

IUPAC3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C22H21N3O2/c1-4-8-18-15(3)23-20(16-9-6-5-7-10-16)25-21(18)24-19-12-11-17(22(26)27)13-14(19)2/h4-7,9-13H,1,8H2,2-3H3,(H,26,27)(H,23,24,25)
InChIKeyLMFFDXSZOVDLQY-UHFFFAOYSA-N
MW359.43 g/mol
LogP4.93
Rot. Bonds6

About 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid

3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (PubChem CID 129051991) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
PubChem CID129051991
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1C
InChIInChI=1S/C22H21N3O2/c1-4-8-18-15(3)23-20(16-9-6-5-7-10-16)25-21(18)24-19-12-11-17(22(26)27)13-14(19)2/h4-7,9-13H,1,8H2,2-3H3,(H,26,27)(H,23,24,25)
InChIKeyLMFFDXSZOVDLQY-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid (CID 129051991) is 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is C=CCc1c(C)nc(-c2ccccc2)nc1Nc1ccc(C(=O)O)cc1C.
What is the InChIKey of 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
The InChIKey is LMFFDXSZOVDLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2/c1-4-8-18-15(3)23-20(16-9-6-5-7-10-16)25-21(18)24-19-12-11-17(22(26)27)13-14(19)2/h4-7,9-13H,1,8H2,2-3H3,(H,26,27)(H,23,24,25).
What are the key properties of 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid?
3-methyl-4-[(6-methyl-2-phenyl-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 3-methyl-4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 129051991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).