4-methyl-5-octyl-1H-pyrimidin-6-one

C13H22N2O — CID 135512717

IUPAC4-methyl-5-octyl-1H-pyrimidin-6-one
SMILESCCCCCCCCc1c(C)nc[nH]c1=O
InChIInChI=1S/C13H22N2O/c1-3-4-5-6-7-8-9-12-11(2)14-10-15-13(12)16/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyLXOQFACLIPIFSD-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.98
Rot. Bonds7

About 4-methyl-5-octyl-1H-pyrimidin-6-one

4-methyl-5-octyl-1H-pyrimidin-6-one (PubChem CID 135512717) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 4-methyl-5-octyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-5-octyl-1H-pyrimidin-6-one
PubChem CID135512717
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name4-methyl-5-octyl-1H-pyrimidin-6-one
SMILESCCCCCCCCc1c(C)nc[nH]c1=O
InChIInChI=1S/C13H22N2O/c1-3-4-5-6-7-8-9-12-11(2)14-10-15-13(12)16/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyLXOQFACLIPIFSD-UHFFFAOYSA-N
XLogP2.98
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.98
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 4-methyl-5-octyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-5-octyl-1H-pyrimidin-6-one (CID 135512717) is 4-methyl-5-octyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-5-octyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-5-octyl-1H-pyrimidin-6-one is CCCCCCCCc1c(C)nc[nH]c1=O.
What is the InChIKey of 4-methyl-5-octyl-1H-pyrimidin-6-one?
The InChIKey is LXOQFACLIPIFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-3-4-5-6-7-8-9-12-11(2)14-10-15-13(12)16/h10H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 4-methyl-5-octyl-1H-pyrimidin-6-one?
4-methyl-5-octyl-1H-pyrimidin-6-one has a molecular weight of 222.33 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-octyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135512717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).