2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid

C23H31N3O2 — CID 50995730

IUPAC2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(C)cc1C
InChIInChI=1S/C23H31N3O2/c1-5-9-19(22(27)28)20-17(4)24-23(26-12-7-6-8-13-26)25-21(20)18-11-10-15(2)14-16(18)3/h10-11,14,19H,5-9,12-13H2,1-4H3,(H,27,28)
InChIKeyPYEBCOZLBQATQC-UHFFFAOYSA-N
MW381.52 g/mol
LogP5.03
Rot. Bonds6

About 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid

2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid (PubChem CID 50995730) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid.

Molecular Properties

Compound Name2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
PubChem CID50995730
Molecular FormulaC23H31N3O2
Molecular Weight381.52 g/mol
Exact Mass381.24
IUPAC Name2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid
SMILESCCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(C)cc1C
InChIInChI=1S/C23H31N3O2/c1-5-9-19(22(27)28)20-17(4)24-23(26-12-7-6-8-13-26)25-21(20)18-11-10-15(2)14-16(18)3/h10-11,14,19H,5-9,12-13H2,1-4H3,(H,27,28)
InChIKeyPYEBCOZLBQATQC-UHFFFAOYSA-N
XLogP5.03
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.52
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The IUPAC name of 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid (CID 50995730) is 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid.
What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid is CCCC(C(=O)O)c1c(C)nc(N2CCCCC2)nc1-c1ccc(C)cc1C.
What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
The InChIKey is PYEBCOZLBQATQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-5-9-19(22(27)28)20-17(4)24-23(26-12-7-6-8-13-26)25-21(20)18-11-10-15(2)14-16(18)3/h10-11,14,19H,5-9,12-13H2,1-4H3,(H,27,28).
What are the key properties of 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid?
2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid has a molecular weight of 381.52 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,4-dimethylphenyl)-6-methyl-2-piperidin-1-ylpyrimidin-5-yl]pentanoic acid is sourced from PubChem (CID 50995730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).