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

C12H15BrClN3O — CID 106713685

IUPAC6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C12H15BrClN3O/c1-12(2,7-15)5-3-4-6-17-8-16-10(14)9(13)11(17)18/h8H,3-6H2,1-2H3
InChIKeyMMDXQDHSUVPWCY-UHFFFAOYSA-N
MW332.63 g/mol
LogP3.38
Rot. Bonds5

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

6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106713685) has the molecular formula C12H15BrClN3O and a molecular weight of 332.63 g/mol. Its IUPAC name is 6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106713685
Molecular FormulaC12H15BrClN3O
Molecular Weight332.63 g/mol
Exact Mass331.01
IUPAC Name6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(Cl)c(Br)c1=O
InChIInChI=1S/C12H15BrClN3O/c1-12(2,7-15)5-3-4-6-17-8-16-10(14)9(13)11(17)18/h8H,3-6H2,1-2H3
InChIKeyMMDXQDHSUVPWCY-UHFFFAOYSA-N
XLogP3.38
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.63
LogP ≤ 53.38
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-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106713685) is 6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1cnc(Cl)c(Br)c1=O.
What is the InChIKey of 6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is MMDXQDHSUVPWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClN3O/c1-12(2,7-15)5-3-4-6-17-8-16-10(14)9(13)11(17)18/h8H,3-6H2,1-2H3.
What are the key properties of 6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 332.63 g/mol, XLogP of 3.38, 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-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).