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

C12H15Cl2N3O — CID 106713684

IUPAC6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H15Cl2N3O/c1-12(2,7-15)5-3-4-6-17-8-16-10(14)9(13)11(17)18/h8H,3-6H2,1-2H3
InChIKeyKDIIWGXXBAKNMH-UHFFFAOYSA-N
MW288.18 g/mol
LogP3.27
Rot. Bonds5

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

6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (PubChem CID 106713684) has the molecular formula C12H15Cl2N3O and a molecular weight of 288.18 g/mol. Its IUPAC name is 6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.

Molecular Properties

Compound Name6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
PubChem CID106713684
Molecular FormulaC12H15Cl2N3O
Molecular Weight288.18 g/mol
Exact Mass287.06
IUPAC Name6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
SMILESCC(C)(C#N)CCCCn1cnc(Cl)c(Cl)c1=O
InChIInChI=1S/C12H15Cl2N3O/c1-12(2,7-15)5-3-4-6-17-8-16-10(14)9(13)11(17)18/h8H,3-6H2,1-2H3
InChIKeyKDIIWGXXBAKNMH-UHFFFAOYSA-N
XLogP3.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.18
LogP ≤ 53.27
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

6-(4-Chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713683
6-(5-Bromo-4-chloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713685
6-(4-Chloro-5-iodo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 113868601
4-(4-Chloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
CID 114582181
5-(4-Chloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 114582222
5-(4,5-Dichloro-6-oxopyrimidin-1-yl)pentanenitrile
CID 114582917
5,6-Dichloro-3-(2-methylpentyl)pyrimidin-4-one
CID 114582971
5,6-Dichloro-3-(4-methylpentyl)pyrimidin-4-one
CID 114583004
5,6-Dichloro-3-(3,3-dimethylbutyl)pyrimidin-4-one
CID 114583035
4-(4,5-Dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylbutanenitrile
CID 114583048
5-(4,5-Dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 114583088
2-[1-[(4,5-Dichloro-6-oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 114583091

Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The IUPAC name of 6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile (CID 106713684) is 6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile.
What is the SMILES notation for 6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The canonical SMILES for 6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is CC(C)(C#N)CCCCn1cnc(Cl)c(Cl)c1=O.
What is the InChIKey of 6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
The InChIKey is KDIIWGXXBAKNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2N3O/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-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile?
6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile has a molecular weight of 288.18 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dichloro-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile is sourced from PubChem (CID 106713684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).