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

C21H20ClN3O2 — CID 129051923

IUPAC4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid
SMILESCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20ClN3O2/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/h5-12H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyCGNWWRWDJCCRGC-UHFFFAOYSA-N
MW381.86 g/mol
LogP5.50
Rot. Bonds6

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

4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid (PubChem CID 129051923) has the molecular formula C21H20ClN3O2 and a molecular weight of 381.86 g/mol. Its IUPAC name is 4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid
PubChem CID129051923
Molecular FormulaC21H20ClN3O2
Molecular Weight381.86 g/mol
Exact Mass381.12
IUPAC Name4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid
SMILESCCCc1c(C)nc(-c2ccc(Cl)cc2)nc1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H20ClN3O2/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/h5-12H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)
InChIKeyCGNWWRWDJCCRGC-UHFFFAOYSA-N
XLogP5.50
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.86
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid (CID 129051923) is 4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid is CCCc1c(C)nc(-c2ccc(Cl)cc2)nc1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CGNWWRWDJCCRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O2/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/h5-12H,3-4H2,1-2H3,(H,26,27)(H,23,24,25).
What are the key properties of 4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid?
4-[[2-(4-chlorophenyl)-6-methyl-5-propylpyrimidin-4-yl]amino]benzoic acid has a molecular weight of 381.86 g/mol, XLogP of 5.50, 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-propylpyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 129051923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).