1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile

C20H26N6O — CID 46226929

IUPAC1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)c(C#N)c1=O
InChIInChI=1S/C20H26N6O/c1-4-5-7-25-8-6-18(17(14-21)19(25)27)24-9-11-26(12-10-24)20-22-15(2)13-16(3)23-20/h6,8,13H,4-5,7,9-12H2,1-3H3
InChIKeyOLOQLIWDGDPVOI-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.25
Rot. Bonds5

About 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile

1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile (PubChem CID 46226929) has the molecular formula C20H26N6O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile
PubChem CID46226929
Molecular FormulaC20H26N6O
Molecular Weight366.47 g/mol
Exact Mass366.22
IUPAC Name1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile
SMILESCCCCn1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)c(C#N)c1=O
InChIInChI=1S/C20H26N6O/c1-4-5-7-25-8-6-18(17(14-21)19(25)27)24-9-11-26(12-10-24)20-22-15(2)13-16(3)23-20/h6,8,13H,4-5,7,9-12H2,1-3H3
InChIKeyOLOQLIWDGDPVOI-UHFFFAOYSA-N
XLogP2.25
TPSA78.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile (CID 46226929) is 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile is CCCCn1ccc(N2CCN(c3nc(C)cc(C)n3)CC2)c(C#N)c1=O.
What is the InChIKey of 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile?
The InChIKey is OLOQLIWDGDPVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O/c1-4-5-7-25-8-6-18(17(14-21)19(25)27)24-9-11-26(12-10-24)20-22-15(2)13-16(3)23-20/h6,8,13H,4-5,7,9-12H2,1-3H3.
What are the key properties of 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile?
1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 2.25, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 46226929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).