1-(6,6-dimethylheptyl)pyrimidin-2-one

C13H22N2O — CID 71036959

IUPAC1-(6,6-dimethylheptyl)pyrimidin-2-one
SMILESCC(C)(C)CCCCCn1cccnc1=O
InChIInChI=1S/C13H22N2O/c1-13(2,3)8-5-4-6-10-15-11-7-9-14-12(15)16/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyDDMYIHVJIZTVJW-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.85
Rot. Bonds5

About 1-(6,6-dimethylheptyl)pyrimidin-2-one

1-(6,6-dimethylheptyl)pyrimidin-2-one (PubChem CID 71036959) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(6,6-dimethylheptyl)pyrimidin-2-one.

Molecular Properties

Compound Name1-(6,6-dimethylheptyl)pyrimidin-2-one
PubChem CID71036959
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(6,6-dimethylheptyl)pyrimidin-2-one
SMILESCC(C)(C)CCCCCn1cccnc1=O
InChIInChI=1S/C13H22N2O/c1-13(2,3)8-5-4-6-10-15-11-7-9-14-12(15)16/h7,9,11H,4-6,8,10H2,1-3H3
InChIKeyDDMYIHVJIZTVJW-UHFFFAOYSA-N
XLogP2.85
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(6,6-dimethylheptyl)pyrimidin-2-one?
The IUPAC name of 1-(6,6-dimethylheptyl)pyrimidin-2-one (CID 71036959) is 1-(6,6-dimethylheptyl)pyrimidin-2-one.
What is the SMILES notation for 1-(6,6-dimethylheptyl)pyrimidin-2-one?
The canonical SMILES for 1-(6,6-dimethylheptyl)pyrimidin-2-one is CC(C)(C)CCCCCn1cccnc1=O.
What is the InChIKey of 1-(6,6-dimethylheptyl)pyrimidin-2-one?
The InChIKey is DDMYIHVJIZTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-13(2,3)8-5-4-6-10-15-11-7-9-14-12(15)16/h7,9,11H,4-6,8,10H2,1-3H3.
What are the key properties of 1-(6,6-dimethylheptyl)pyrimidin-2-one?
1-(6,6-dimethylheptyl)pyrimidin-2-one has a molecular weight of 222.33 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,6-dimethylheptyl)pyrimidin-2-one is sourced from PubChem (CID 71036959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).