2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile

C13H19N3O2 — CID 12586359

IUPAC2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile
SMILESCCCCC(C#N)Cc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H19N3O2/c1-4-5-6-10(8-14)7-11-9-15(2)13(18)16(3)12(11)17/h9-10H,4-7H2,1-3H3
InChIKeyUDTKXHIWJDMJGE-UHFFFAOYSA-N
MW249.31 g/mol
LogP0.96
Rot. Bonds5

About 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile

2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile (PubChem CID 12586359) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile.

Molecular Properties

Compound Name2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile
PubChem CID12586359
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile
SMILESCCCCC(C#N)Cc1cn(C)c(=O)n(C)c1=O
InChIInChI=1S/C13H19N3O2/c1-4-5-6-10(8-14)7-11-9-15(2)13(18)16(3)12(11)17/h9-10H,4-7H2,1-3H3
InChIKeyUDTKXHIWJDMJGE-UHFFFAOYSA-N
XLogP0.96
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile?
The IUPAC name of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile (CID 12586359) is 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile.
What is the SMILES notation for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile?
The canonical SMILES for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile is CCCCC(C#N)Cc1cn(C)c(=O)n(C)c1=O.
What is the InChIKey of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile?
The InChIKey is UDTKXHIWJDMJGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-4-5-6-10(8-14)7-11-9-15(2)13(18)16(3)12(11)17/h9-10H,4-7H2,1-3H3.
What are the key properties of 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile?
2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile has a molecular weight of 249.31 g/mol, XLogP of 0.96, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)methyl]hexanenitrile is sourced from PubChem (CID 12586359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).