5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

C12H16BrN3O — CID 66308764

IUPAC5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCc1ncn(CCCC(C)(C)C#N)c(=O)c1Br
InChIInChI=1S/C12H16BrN3O/c1-9-10(13)11(17)16(8-15-9)6-4-5-12(2,3)7-14/h8H,4-6H2,1-3H3
InChIKeyJQAAPRYQLNGMRZ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.64
Rot. Bonds4

About 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile

5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (PubChem CID 66308764) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.

Molecular Properties

Compound Name5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
PubChem CID66308764
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
SMILESCc1ncn(CCCC(C)(C)C#N)c(=O)c1Br
InChIInChI=1S/C12H16BrN3O/c1-9-10(13)11(17)16(8-15-9)6-4-5-12(2,3)7-14/h8H,4-6H2,1-3H3
InChIKeyJQAAPRYQLNGMRZ-UHFFFAOYSA-N
XLogP2.64
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The IUPAC name of 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile (CID 66308764) is 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile.
What is the SMILES notation for 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The canonical SMILES for 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is Cc1ncn(CCCC(C)(C)C#N)c(=O)c1Br.
What is the InChIKey of 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
The InChIKey is JQAAPRYQLNGMRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-9-10(13)11(17)16(8-15-9)6-4-5-12(2,3)7-14/h8H,4-6H2,1-3H3.
What are the key properties of 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile?
5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile has a molecular weight of 298.18 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile is sourced from PubChem (CID 66308764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).