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

C13H18BrN3O — CID 106713665

IUPAC6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCc1ncn(CCCCC(C)(C)C#N)c(=O)c1Br
InChIInChI=1S/C13H18BrN3O/c1-10-11(14)12(18)17(9-16-10)7-5-4-6-13(2,3)8-15/h9H,4-7H2,1-3H3
InChIKeyDFHDVSQHHGTRLL-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.03
Rot. Bonds5

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

6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106713665) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106713665
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCc1ncn(CCCCC(C)(C)C#N)c(=O)c1Br
InChIInChI=1S/C13H18BrN3O/c1-10-11(14)12(18)17(9-16-10)7-5-4-6-13(2,3)8-15/h9H,4-7H2,1-3H3
InChIKeyDFHDVSQHHGTRLL-UHFFFAOYSA-N
XLogP3.03
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106713665) is 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is Cc1ncn(CCCCC(C)(C)C#N)c(=O)c1Br.
What is the InChIKey of 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is DFHDVSQHHGTRLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-10-11(14)12(18)17(9-16-10)7-5-4-6-13(2,3)8-15/h9H,4-7H2,1-3H3.
What are the key properties of 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 312.21 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-4-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).