4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid

C22H20ClN3O2 — CID 129051999

IUPAC4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(Cl)cc2)nc1N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20ClN3O2/c1-4-5-19-14(2)24-20(15-6-10-17(23)11-7-15)25-21(19)26(3)18-12-8-16(9-13-18)22(27)28/h4,6-13H,1,5H2,2-3H3,(H,27,28)
InChIKeyVCVWRJUIXFGVAB-UHFFFAOYSA-N
MW393.87 g/mol
LogP5.30
Rot. Bonds6

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

4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid (PubChem CID 129051999) has the molecular formula C22H20ClN3O2 and a molecular weight of 393.87 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid
PubChem CID129051999
Molecular FormulaC22H20ClN3O2
Molecular Weight393.87 g/mol
Exact Mass393.12
IUPAC Name4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(Cl)cc2)nc1N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C22H20ClN3O2/c1-4-5-19-14(2)24-20(15-6-10-17(23)11-7-15)25-21(19)26(3)18-12-8-16(9-13-18)22(27)28/h4,6-13H,1,5H2,2-3H3,(H,27,28)
InChIKeyVCVWRJUIXFGVAB-UHFFFAOYSA-N
XLogP5.30
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.87
LogP ≤ 55.30
H-Bond Donors ≤ 51
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 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid (CID 129051999) is 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid is C=CCc1c(C)nc(-c2ccc(Cl)cc2)nc1N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid?
The InChIKey is VCVWRJUIXFGVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3O2/c1-4-5-19-14(2)24-20(15-6-10-17(23)11-7-15)25-21(19)26(3)18-12-8-16(9-13-18)22(27)28/h4,6-13H,1,5H2,2-3H3,(H,27,28).
What are the key properties of 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid?
4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid has a molecular weight of 393.87 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]-methylamino]benzoic acid is sourced from PubChem (CID 129051999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).