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

C12H16ClN3O — CID 106713683

IUPAC6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C12H16ClN3O/c1-12(2,8-14)5-3-4-6-16-9-15-10(13)7-11(16)17/h7,9H,3-6H2,1-2H3
InChIKeyORJAFRMIRSRHLK-UHFFFAOYSA-N
MW253.73 g/mol
LogP2.62
Rot. Bonds5

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

6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106713683) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106713683
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(Cl)cc1=O
InChIInChI=1S/C12H16ClN3O/c1-12(2,8-14)5-3-4-6-16-9-15-10(13)7-11(16)17/h7,9H,3-6H2,1-2H3
InChIKeyORJAFRMIRSRHLK-UHFFFAOYSA-N
XLogP2.62
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.62
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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Related Compounds

2,2-Dimethyl-5-(6-oxopyrimidin-1-yl)pentanenitrile
CID 65257484
2,2-Dimethyl-5-(4-methyl-6-oxopyrimidin-1-yl)pentanenitrile
CID 65257694
2,2-Dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile
CID 106710217
2,2-Dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile
CID 106710252
6-(5-Iodo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713666
6-(4-Chloro-2-methyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713682
6-(4,5-Dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713684
6-(5-Bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713685
6-(4-Chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713686
6-(4-Chloro-2-cyclopropyl-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713687
6-(4-Chloro-6-oxo-2-propan-2-ylpyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713688
5-(4-Chloro-2-ethyl-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 113604505

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106713683) is 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1cnc(Cl)cc1=O.
What is the InChIKey of 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is ORJAFRMIRSRHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-12(2,8-14)5-3-4-6-16-9-15-10(13)7-11(16)17/h7,9H,3-6H2,1-2H3.
What are the key properties of 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 253.73 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).