2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile

C13H19N3O — CID 106710217

IUPAC2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile
SMILESCc1cc(=O)n(CCCCC(C)(C)C#N)cn1
InChIInChI=1S/C13H19N3O/c1-11-8-12(17)16(10-15-11)7-5-4-6-13(2,3)9-14/h8,10H,4-7H2,1-3H3
InChIKeyTULXFPJXKOLEMC-UHFFFAOYSA-N
MW233.31 g/mol
LogP2.27
Rot. Bonds5

About 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile

2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile (PubChem CID 106710217) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile
PubChem CID106710217
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile
SMILESCc1cc(=O)n(CCCCC(C)(C)C#N)cn1
InChIInChI=1S/C13H19N3O/c1-11-8-12(17)16(10-15-11)7-5-4-6-13(2,3)9-14/h8,10H,4-7H2,1-3H3
InChIKeyTULXFPJXKOLEMC-UHFFFAOYSA-N
XLogP2.27
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.27
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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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile (CID 106710217) is 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile is Cc1cc(=O)n(CCCCC(C)(C)C#N)cn1.
What is the InChIKey of 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile?
The InChIKey is TULXFPJXKOLEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-11-8-12(17)16(10-15-11)7-5-4-6-13(2,3)9-14/h8,10H,4-7H2,1-3H3.
What are the key properties of 2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile?
2,2-dimethyl-6-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile has a molecular weight of 233.31 g/mol, XLogP of 2.27, 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-(4-methyl-6-oxopyrimidin-1-yl)hexanenitrile is sourced from PubChem (CID 106710217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).