3-cyclohexylpyrimidin-4-one

C10H14N2O — CID 58589517

IUPAC3-cyclohexylpyrimidin-4-one
SMILESO=c1ccncn1C1CCCCC1
InChIInChI=1S/C10H14N2O/c13-10-6-7-11-8-12(10)9-4-2-1-3-5-9/h6-9H,1-5H2
InChIKeyMZZQPQCJBQYWJJ-UHFFFAOYSA-N
MW178.24 g/mol
LogP1.75
Rot. Bonds1

About 3-cyclohexylpyrimidin-4-one

3-cyclohexylpyrimidin-4-one (PubChem CID 58589517) has the molecular formula C10H14N2O and a molecular weight of 178.24 g/mol. Its IUPAC name is 3-cyclohexylpyrimidin-4-one.

Molecular Properties

Compound Name3-cyclohexylpyrimidin-4-one
PubChem CID58589517
Molecular FormulaC10H14N2O
Molecular Weight178.24 g/mol
Exact Mass178.11
IUPAC Name3-cyclohexylpyrimidin-4-one
SMILESO=c1ccncn1C1CCCCC1
InChIInChI=1S/C10H14N2O/c13-10-6-7-11-8-12(10)9-4-2-1-3-5-9/h6-9H,1-5H2
InChIKeyMZZQPQCJBQYWJJ-UHFFFAOYSA-N
XLogP1.75
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.24
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexylpyrimidin-4-one?
The IUPAC name of 3-cyclohexylpyrimidin-4-one (CID 58589517) is 3-cyclohexylpyrimidin-4-one.
What is the SMILES notation for 3-cyclohexylpyrimidin-4-one?
The canonical SMILES for 3-cyclohexylpyrimidin-4-one is O=c1ccncn1C1CCCCC1.
What is the InChIKey of 3-cyclohexylpyrimidin-4-one?
The InChIKey is MZZQPQCJBQYWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O/c13-10-6-7-11-8-12(10)9-4-2-1-3-5-9/h6-9H,1-5H2.
What are the key properties of 3-cyclohexylpyrimidin-4-one?
3-cyclohexylpyrimidin-4-one has a molecular weight of 178.24 g/mol, XLogP of 1.75, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexylpyrimidin-4-one is sourced from PubChem (CID 58589517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).