2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid

C15H20N4O2 — CID 62310075

IUPAC2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(C)c(C#N)c(N2CCN(C(C)C(=O)O)CC2)n1
InChIInChI=1S/C15H20N4O2/c1-10-8-11(2)17-14(13(10)9-16)19-6-4-18(5-7-19)12(3)15(20)21/h8,12H,4-7H2,1-3H3,(H,20,21)
InChIKeyPMPTXYFGSHIRIU-UHFFFAOYSA-N
MW288.35 g/mol
LogP1.17
Rot. Bonds3

About 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid

2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid (PubChem CID 62310075) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid
PubChem CID62310075
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid
SMILESCc1cc(C)c(C#N)c(N2CCN(C(C)C(=O)O)CC2)n1
InChIInChI=1S/C15H20N4O2/c1-10-8-11(2)17-14(13(10)9-16)19-6-4-18(5-7-19)12(3)15(20)21/h8,12H,4-7H2,1-3H3,(H,20,21)
InChIKeyPMPTXYFGSHIRIU-UHFFFAOYSA-N
XLogP1.17
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid (CID 62310075) is 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid is Cc1cc(C)c(C#N)c(N2CCN(C(C)C(=O)O)CC2)n1.
What is the InChIKey of 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid?
The InChIKey is PMPTXYFGSHIRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-10-8-11(2)17-14(13(10)9-16)19-6-4-18(5-7-19)12(3)15(20)21/h8,12H,4-7H2,1-3H3,(H,20,21).
What are the key properties of 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid?
2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid has a molecular weight of 288.35 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-cyano-4,6-dimethyl-2-pyridinyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62310075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).