3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile

C15H23N3O2 — CID 139408494

IUPAC3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile
SMILESCCCC(CCC)n1cc(C)c(=O)n(CCC#N)c1=O
InChIInChI=1S/C15H23N3O2/c1-4-7-13(8-5-2)18-11-12(3)14(19)17(15(18)20)10-6-9-16/h11,13H,4-8,10H2,1-3H3
InChIKeyQCQHKIGBGNCKHA-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.37
Rot. Bonds7

About 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile

3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile (PubChem CID 139408494) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile.

Molecular Properties

Compound Name3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile
PubChem CID139408494
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile
SMILESCCCC(CCC)n1cc(C)c(=O)n(CCC#N)c1=O
InChIInChI=1S/C15H23N3O2/c1-4-7-13(8-5-2)18-11-12(3)14(19)17(15(18)20)10-6-9-16/h11,13H,4-8,10H2,1-3H3
InChIKeyQCQHKIGBGNCKHA-UHFFFAOYSA-N
XLogP2.37
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile?
The IUPAC name of 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile (CID 139408494) is 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile.
What is the SMILES notation for 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile?
The canonical SMILES for 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile is CCCC(CCC)n1cc(C)c(=O)n(CCC#N)c1=O.
What is the InChIKey of 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile?
The InChIKey is QCQHKIGBGNCKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-4-7-13(8-5-2)18-11-12(3)14(19)17(15(18)20)10-6-9-16/h11,13H,4-8,10H2,1-3H3.
What are the key properties of 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile?
3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile has a molecular weight of 277.37 g/mol, XLogP of 2.37, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-heptan-4-yl-5-methyl-2,6-dioxopyrimidin-1-yl)propanenitrile is sourced from PubChem (CID 139408494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).