4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one

C23H40N2O — CID 173061463

IUPAC4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one
SMILESCCCCCCCCC=CCCCCCCCCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C23H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24-21(2)20-23(26)25-22/h10-11,20H,3-9,12-19H2,1-2H3,(H,24,25,26)
InChIKeyZYTABJIBTRFSGL-UHFFFAOYSA-N
MW360.59 g/mol
LogP6.66
Rot. Bonds16

About 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one

4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one (PubChem CID 173061463) has the molecular formula C23H40N2O and a molecular weight of 360.59 g/mol. Its IUPAC name is 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one
PubChem CID173061463
Molecular FormulaC23H40N2O
Molecular Weight360.59 g/mol
Exact Mass360.31
IUPAC Name4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one
SMILESCCCCCCCCC=CCCCCCCCCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C23H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24-21(2)20-23(26)25-22/h10-11,20H,3-9,12-19H2,1-2H3,(H,24,25,26)
InChIKeyZYTABJIBTRFSGL-UHFFFAOYSA-N
XLogP6.66
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.59
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one (CID 173061463) is 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one is CCCCCCCCC=CCCCCCCCCc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one?
The InChIKey is ZYTABJIBTRFSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N2O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-22-24-21(2)20-23(26)25-22/h10-11,20H,3-9,12-19H2,1-2H3,(H,24,25,26).
What are the key properties of 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one?
4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one has a molecular weight of 360.59 g/mol, XLogP of 6.66, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-octadec-9-enyl-1H-pyrimidin-6-one is sourced from PubChem (CID 173061463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).