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

C12H16BrN3O — CID 106713664

IUPAC6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cncc(Br)c1=O
InChIInChI=1S/C12H16BrN3O/c1-12(2,8-14)5-3-4-6-16-9-15-7-10(13)11(16)17/h7,9H,3-6H2,1-2H3
InChIKeyRTNSUXSMVGCCPZ-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.73
Rot. Bonds5

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

6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106713664) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106713664
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cncc(Br)c1=O
InChIInChI=1S/C12H16BrN3O/c1-12(2,8-14)5-3-4-6-16-9-15-7-10(13)11(16)17/h7,9H,3-6H2,1-2H3
InChIKeyRTNSUXSMVGCCPZ-UHFFFAOYSA-N
XLogP2.73
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.73
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-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106713664) is 6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1cncc(Br)c1=O.
What is the InChIKey of 6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is RTNSUXSMVGCCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-12(2,8-14)5-3-4-6-16-9-15-7-10(13)11(16)17/h7,9H,3-6H2,1-2H3.
What are the key properties of 6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 298.18 g/mol, XLogP of 2.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).