3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile

C12H17N3O2 — CID 12586367

IUPAC3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile
SMILESCC(c1cn(C)c(=O)n(C)c1=O)C(C)(C)C#N
InChIInChI=1S/C12H17N3O2/c1-8(12(2,3)7-13)9-6-14(4)11(17)15(5)10(9)16/h6,8H,1-5H3
InChIKeyBXIFXLSYBKXFIQ-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.74
Rot. Bonds2

About 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile

3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile (PubChem CID 12586367) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile
PubChem CID12586367
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile
SMILESCC(c1cn(C)c(=O)n(C)c1=O)C(C)(C)C#N
InChIInChI=1S/C12H17N3O2/c1-8(12(2,3)7-13)9-6-14(4)11(17)15(5)10(9)16/h6,8H,1-5H3
InChIKeyBXIFXLSYBKXFIQ-UHFFFAOYSA-N
XLogP0.74
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile (CID 12586367) is 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile is CC(c1cn(C)c(=O)n(C)c1=O)C(C)(C)C#N.
What is the InChIKey of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile?
The InChIKey is BXIFXLSYBKXFIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8(12(2,3)7-13)9-6-14(4)11(17)15(5)10(9)16/h6,8H,1-5H3.
What are the key properties of 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile?
3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile has a molecular weight of 235.29 g/mol, XLogP of 0.74, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 12586367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).