4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid

C21H20ClN3O2 — CID 129051904

IUPAC4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20ClN3O2/c1-4-18-13(2)23-19(14-5-9-16(22)10-6-14)24-20(18)25(3)17-11-7-15(8-12-17)21(26)27/h5-12H,4H2,1-3H3,(H,26,27)
InChIKeyFKPHXOUPPCVEKT-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.13
Rot. Bonds5

About 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid

4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid (PubChem CID 129051904) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid
PubChem CID129051904
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid
SMILESCCc1c(C)nc(-c2ccc(Cl)cc2)nc1N(C)c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20ClN3O2/c1-4-18-13(2)23-19(14-5-9-16(22)10-6-14)24-20(18)25(3)17-11-7-15(8-12-17)21(26)27/h5-12H,4H2,1-3H3,(H,26,27)
InChIKeyFKPHXOUPPCVEKT-UHFFFAOYSA-N
XLogP5.13
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid (CID 129051904) is 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid is CCc1c(C)nc(-c2ccc(Cl)cc2)nc1N(C)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid?
The InChIKey is FKPHXOUPPCVEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/c1-4-18-13(2)23-19(14-5-9-16(22)10-6-14)24-20(18)25(3)17-11-7-15(8-12-17)21(26)27/h5-12H,4H2,1-3H3,(H,26,27).
What are the key properties of 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid?
4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid has a molecular weight of 381.86 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-chlorophenyl)-5-ethyl-6-methylpyrimidin-4-yl]-methylamino]benzoic acid is sourced from PubChem (CID 129051904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).