3-hexylpyrimidin-4-one

C10H16N2O — CID 115696867

IUPAC3-hexylpyrimidin-4-one
SMILESCCCCCCn1cnccc1=O
InChIInChI=1S/C10H16N2O/c1-2-3-4-5-8-12-9-11-7-6-10(12)13/h6-7,9H,2-5,8H2,1H3
InChIKeyCMZKJVXKTXZSSN-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.82
Rot. Bonds5

About 3-hexylpyrimidin-4-one

3-hexylpyrimidin-4-one (PubChem CID 115696867) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-hexylpyrimidin-4-one.

Molecular Properties

Compound Name3-hexylpyrimidin-4-one
PubChem CID115696867
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name3-hexylpyrimidin-4-one
SMILESCCCCCCn1cnccc1=O
InChIInChI=1S/C10H16N2O/c1-2-3-4-5-8-12-9-11-7-6-10(12)13/h6-7,9H,2-5,8H2,1H3
InChIKeyCMZKJVXKTXZSSN-UHFFFAOYSA-N
XLogP1.82
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.82
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 3-hexylpyrimidin-4-one?
The IUPAC name of 3-hexylpyrimidin-4-one (CID 115696867) is 3-hexylpyrimidin-4-one.
What is the SMILES notation for 3-hexylpyrimidin-4-one?
The canonical SMILES for 3-hexylpyrimidin-4-one is CCCCCCn1cnccc1=O.
What is the InChIKey of 3-hexylpyrimidin-4-one?
The InChIKey is CMZKJVXKTXZSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-4-5-8-12-9-11-7-6-10(12)13/h6-7,9H,2-5,8H2,1H3.
What are the key properties of 3-hexylpyrimidin-4-one?
3-hexylpyrimidin-4-one has a molecular weight of 180.25 g/mol, XLogP of 1.82, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexylpyrimidin-4-one is sourced from PubChem (CID 115696867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).