4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile

C12H17N3O2 — CID 66330307

IUPAC4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCCc1cn(CCC(C)(C)C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O2/c1-4-9-7-15(11(17)14-10(9)16)6-5-12(2,3)8-13/h7H,4-6H2,1-3H3,(H,14,16,17)
InChIKeyXEQIIPHHRAYIQR-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.04
Rot. Bonds4

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

4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (PubChem CID 66330307) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.

Molecular Properties

Compound Name4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
PubChem CID66330307
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
SMILESCCc1cn(CCC(C)(C)C#N)c(=O)[nH]c1=O
InChIInChI=1S/C12H17N3O2/c1-4-9-7-15(11(17)14-10(9)16)6-5-12(2,3)8-13/h7H,4-6H2,1-3H3,(H,14,16,17)
InChIKeyXEQIIPHHRAYIQR-UHFFFAOYSA-N
XLogP1.04
TPSA78.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 592713
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CID 68250687
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CID 130005195
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CID 9989821
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CID 14386112
CID 14386112
CID 10560254
CID 10560254
CID 10607808
CID 10607808
CID 65256269
CID 65256269
CID 80695142
CID 80695142
CID 81114417
CID 81114417
CID 103368164
CID 103368164
CID 18342188
CID 18342188

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The IUPAC name of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile (CID 66330307) is 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile.
What is the SMILES notation for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The canonical SMILES for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is CCc1cn(CCC(C)(C)C#N)c(=O)[nH]c1=O.
What is the InChIKey of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
The InChIKey is XEQIIPHHRAYIQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-4-9-7-15(11(17)14-10(9)16)6-5-12(2,3)8-13/h7H,4-6H2,1-3H3,(H,14,16,17).
What are the key properties of 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile?
4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile has a molecular weight of 235.29 g/mol, XLogP of 1.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethyl-2,4-dioxopyrimidin-1-yl)-2,2-dimethylbutanenitrile is sourced from PubChem (CID 66330307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).