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

C21H18ClN3O2 — CID 129051975

IUPAC4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(Cl)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18ClN3O2/c1-3-4-18-13(2)23-19(14-5-9-16(22)10-6-14)25-20(18)24-17-11-7-15(8-12-17)21(26)27/h3,5-12H,1,4H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyFJDGXQHJPWDXNA-UHFFFAOYSA-N
MW379.85 g/mol
LogP5.28
Rot. Bonds6

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

4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 129051975) has the molecular formula C21H18ClN3O2 and a molecular weight of 379.85 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
PubChem CID129051975
Molecular FormulaC21H18ClN3O2
Molecular Weight379.85 g/mol
Exact Mass379.11
IUPAC Name4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid
SMILESC=CCc1c(C)nc(-c2ccc(Cl)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H18ClN3O2/c1-3-4-18-13(2)23-19(14-5-9-16(22)10-6-14)25-20(18)24-17-11-7-15(8-12-17)21(26)27/h3,5-12H,1,4H2,2H3,(H,26,27)(H,23,24,25)
InChIKeyFJDGXQHJPWDXNA-UHFFFAOYSA-N
XLogP5.28
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.85
LogP ≤ 55.28
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-({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
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
3-{6-[2-(2,4-Dichloro-phenyl)-ethylamino]-2-methoxy-pyrimidin-4-yl}-benzoic acid
CID 53320527
Stk008107
CID 694929
4-{[4-(Phenylamino)pyrimidin-2-Yl]amino}benzoic Acid
CID 56587958
Bisanilinopyrimidine, 6c
CID 70702135
4-((4-((2-Chlorophenyl)(methyl)amino)pyrimidin-2-yl)amino)benzoic acid
CID 70702145
Bisanilinopyrimidine, 6s
CID 70702146
4-[[4-(2-Chloroanilino)-5-fluoropyrimidin-2-yl]amino]benzoate
CID 72200678
4-(4-Quinazolinylamino)benzoic acid hydrochloride
CID 2788197

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid (CID 129051975) is 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid is C=CCc1c(C)nc(-c2ccc(Cl)cc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is FJDGXQHJPWDXNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O2/c1-3-4-18-13(2)23-19(14-5-9-16(22)10-6-14)25-20(18)24-17-11-7-15(8-12-17)21(26)27/h3,5-12H,1,4H2,2H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(4-chlorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 379.85 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 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]amino]benzoic acid is sourced from PubChem (CID 129051975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).