6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile

C12H17N3O2 — CID 59712739

IUPAC6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile
SMILESCNCCCn1c(O)c(C)c(C)c(C#N)c1=O
InChIInChI=1S/C12H17N3O2/c1-8-9(2)11(16)15(6-4-5-14-3)12(17)10(8)7-13/h14,16H,4-6H2,1-3H3
InChIKeyKLFJTLZGPAHQRZ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.65
Rot. Bonds4

About 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile

6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile (PubChem CID 59712739) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile
PubChem CID59712739
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile
SMILESCNCCCn1c(O)c(C)c(C)c(C#N)c1=O
InChIInChI=1S/C12H17N3O2/c1-8-9(2)11(16)15(6-4-5-14-3)12(17)10(8)7-13/h14,16H,4-6H2,1-3H3
InChIKeyKLFJTLZGPAHQRZ-UHFFFAOYSA-N
XLogP0.65
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile (CID 59712739) is 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile is CNCCCn1c(O)c(C)c(C)c(C#N)c1=O.
What is the InChIKey of 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile?
The InChIKey is KLFJTLZGPAHQRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-9(2)11(16)15(6-4-5-14-3)12(17)10(8)7-13/h14,16H,4-6H2,1-3H3.
What are the key properties of 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile?
6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile has a molecular weight of 235.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-hydroxy-4,5-dimethyl-1-[3-(methylamino)propyl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 59712739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).