2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile

C12H17N3O — CID 106710252

IUPAC2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile
SMILESCC(C)(C#N)CCCCn1cnccc1=O
InChIInChI=1S/C12H17N3O/c1-12(2,9-13)6-3-4-8-15-10-14-7-5-11(15)16/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyBRIVFLFRQATZJK-UHFFFAOYSA-N
MW219.29 g/mol
LogP1.96
Rot. Bonds5

About 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile

2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile (PubChem CID 106710252) has the molecular formula C12H17N3O and a molecular weight of 219.29 g/mol. Its IUPAC name is 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile
PubChem CID106710252
Molecular FormulaC12H17N3O
Molecular Weight219.29 g/mol
Exact Mass219.14
IUPAC Name2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile
SMILESCC(C)(C#N)CCCCn1cnccc1=O
InChIInChI=1S/C12H17N3O/c1-12(2,9-13)6-3-4-8-15-10-14-7-5-11(15)16/h5,7,10H,3-4,6,8H2,1-2H3
InChIKeyBRIVFLFRQATZJK-UHFFFAOYSA-N
XLogP1.96
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.29
LogP ≤ 51.96
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

5-(6-Oxopyrimidin-1-yl)pentanenitrile
CID 63768499
3-(5-Amino-4,4-dimethylpentyl)pyrimidin-4-one
CID 65255580
2,2-Dimethyl-4-(6-oxopyrimidin-1-yl)butanenitrile
CID 65256322
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-[1-[(6-Oxopyrimidin-1-yl)methyl]cyclopropyl]acetonitrile
CID 65494684
5-(5-Bromo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 66308717
5-(5-Iodo-6-oxopyrimidin-1-yl)-2,2-dimethylpentanenitrile
CID 66310780
3-(6-Amino-5,5-dimethylhexyl)pyrimidin-4-one
CID 106708412
2,2-Dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile
CID 106710217
6-(5-Bromo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713664
6-(5-Iodo-6-oxopyrimidin-1-yl)-2,2-dimethylhexanenitrile
CID 106713666

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile (CID 106710252) is 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile is CC(C)(C#N)CCCCn1cnccc1=O.
What is the InChIKey of 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile?
The InChIKey is BRIVFLFRQATZJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O/c1-12(2,9-13)6-3-4-8-15-10-14-7-5-11(15)16/h5,7,10H,3-4,6,8H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile?
2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile has a molecular weight of 219.29 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-(6-oxopyrimidin-1-yl)hexanenitrile is sourced from PubChem (CID 106710252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).