2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile

C10H13N3O — CID 65256322

IUPAC2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile
SMILESCC(C)(C#N)CCn1cnccc1=O
InChIInChI=1S/C10H13N3O/c1-10(2,7-11)4-6-13-8-12-5-3-9(13)14/h3,5,8H,4,6H2,1-2H3
InChIKeyPXMRZEQWDOWASS-UHFFFAOYSA-N
MW191.23 g/mol
LogP1.18
Rot. Bonds3

About 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile

2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile (PubChem CID 65256322) has the molecular formula C10H13N3O and a molecular weight of 191.23 g/mol. Its IUPAC name is 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile
PubChem CID65256322
Molecular FormulaC10H13N3O
Molecular Weight191.23 g/mol
Exact Mass191.11
IUPAC Name2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile
SMILESCC(C)(C#N)CCn1cnccc1=O
InChIInChI=1S/C10H13N3O/c1-10(2,7-11)4-6-13-8-12-5-3-9(13)14/h3,5,8H,4,6H2,1-2H3
InChIKeyPXMRZEQWDOWASS-UHFFFAOYSA-N
XLogP1.18
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile?
The IUPAC name of 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile (CID 65256322) is 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile is CC(C)(C#N)CCn1cnccc1=O.
What is the InChIKey of 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile?
The InChIKey is PXMRZEQWDOWASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O/c1-10(2,7-11)4-6-13-8-12-5-3-9(13)14/h3,5,8H,4,6H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile?
2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile has a molecular weight of 191.23 g/mol, XLogP of 1.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile is sourced from PubChem (CID 65256322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).