5-hexyl-1H-pyrimidin-6-one

C10H16N2O — CID 3025551

IUPAC5-hexyl-1H-pyrimidin-6-one
SMILESCCCCCCc1cnc[nH]c1=O
InChIInChI=1S/C10H16N2O/c1-2-3-4-5-6-9-7-11-8-12-10(9)13/h7-8H,2-6H2,1H3,(H,11,12,13)
InChIKeyCFEHYVITKCDTOF-UHFFFAOYSA-N
MW180.25 g/mol
LogP1.89
Rot. Bonds5

About 5-hexyl-1H-pyrimidin-6-one

5-hexyl-1H-pyrimidin-6-one (PubChem CID 3025551) has the molecular formula C10H16N2O and a molecular weight of 180.25 g/mol. Its IUPAC name is 5-hexyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-hexyl-1H-pyrimidin-6-one
PubChem CID3025551
Molecular FormulaC10H16N2O
Molecular Weight180.25 g/mol
Exact Mass180.13
IUPAC Name5-hexyl-1H-pyrimidin-6-one
SMILESCCCCCCc1cnc[nH]c1=O
InChIInChI=1S/C10H16N2O/c1-2-3-4-5-6-9-7-11-8-12-10(9)13/h7-8H,2-6H2,1H3,(H,11,12,13)
InChIKeyCFEHYVITKCDTOF-UHFFFAOYSA-N
XLogP1.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-hexyl-1H-pyrimidin-6-one?
The IUPAC name of 5-hexyl-1H-pyrimidin-6-one (CID 3025551) is 5-hexyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-hexyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-hexyl-1H-pyrimidin-6-one is CCCCCCc1cnc[nH]c1=O.
What is the InChIKey of 5-hexyl-1H-pyrimidin-6-one?
The InChIKey is CFEHYVITKCDTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O/c1-2-3-4-5-6-9-7-11-8-12-10(9)13/h7-8H,2-6H2,1H3,(H,11,12,13).
What are the key properties of 5-hexyl-1H-pyrimidin-6-one?
5-hexyl-1H-pyrimidin-6-one has a molecular weight of 180.25 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3025551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).