2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

C20H19N7O3 — CID 170600673

IUPAC2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCC(=O)c1ccc2c(n1)n(C1CCN(c3ncc(C#N)cn3)CC1)c(=O)c(=O)n2C
InChIInChI=1S/C20H19N7O3/c1-12(28)15-3-4-16-17(24-15)27(19(30)18(29)25(16)2)14-5-7-26(8-6-14)20-22-10-13(9-21)11-23-20/h3-4,10-11,14H,5-8H2,1-2H3
InChIKeyHUJMZUWYTYDOIT-UHFFFAOYSA-N
MW405.42 g/mol
LogP0.80
Rot. Bonds3

About 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile

2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile (PubChem CID 170600673) has the molecular formula C20H19N7O3 and a molecular weight of 405.42 g/mol. Its IUPAC name is 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
PubChem CID170600673
Molecular FormulaC20H19N7O3
Molecular Weight405.42 g/mol
Exact Mass405.15
IUPAC Name2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile
SMILESCC(=O)c1ccc2c(n1)n(C1CCN(c3ncc(C#N)cn3)CC1)c(=O)c(=O)n2C
InChIInChI=1S/C20H19N7O3/c1-12(28)15-3-4-16-17(24-15)27(19(30)18(29)25(16)2)14-5-7-26(8-6-14)20-22-10-13(9-21)11-23-20/h3-4,10-11,14H,5-8H2,1-2H3
InChIKeyHUJMZUWYTYDOIT-UHFFFAOYSA-N
XLogP0.80
TPSA126.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile (CID 170600673) is 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile is CC(=O)c1ccc2c(n1)n(C1CCN(c3ncc(C#N)cn3)CC1)c(=O)c(=O)n2C.
What is the InChIKey of 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile?
The InChIKey is HUJMZUWYTYDOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O3/c1-12(28)15-3-4-16-17(24-15)27(19(30)18(29)25(16)2)14-5-7-26(8-6-14)20-22-10-13(9-21)11-23-20/h3-4,10-11,14H,5-8H2,1-2H3.
What are the key properties of 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile?
2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile has a molecular weight of 405.42 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-acetyl-1-methyl-2,3-dioxopyrido[2,3-b]pyrazin-4-yl)piperidin-1-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 170600673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).