4-methyl-1-(5-methylhexyl)pyrimidin-2-one

C12H20N2O — CID 59434684

IUPAC4-methyl-1-(5-methylhexyl)pyrimidin-2-one
SMILESCc1ccn(CCCCC(C)C)c(=O)n1
InChIInChI=1S/C12H20N2O/c1-10(2)6-4-5-8-14-9-7-11(3)13-12(14)15/h7,9-10H,4-6,8H2,1-3H3
InChIKeyXWRMFHRKZIHRCR-UHFFFAOYSA-N
MW208.30 g/mol
LogP2.38
Rot. Bonds5

About 4-methyl-1-(5-methylhexyl)pyrimidin-2-one

4-methyl-1-(5-methylhexyl)pyrimidin-2-one (PubChem CID 59434684) has the molecular formula C12H20N2O and a molecular weight of 208.30 g/mol. Its IUPAC name is 4-methyl-1-(5-methylhexyl)pyrimidin-2-one.

Molecular Properties

Compound Name4-methyl-1-(5-methylhexyl)pyrimidin-2-one
PubChem CID59434684
Molecular FormulaC12H20N2O
Molecular Weight208.30 g/mol
Exact Mass208.16
IUPAC Name4-methyl-1-(5-methylhexyl)pyrimidin-2-one
SMILESCc1ccn(CCCCC(C)C)c(=O)n1
InChIInChI=1S/C12H20N2O/c1-10(2)6-4-5-8-14-9-7-11(3)13-12(14)15/h7,9-10H,4-6,8H2,1-3H3
InChIKeyXWRMFHRKZIHRCR-UHFFFAOYSA-N
XLogP2.38
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.30
LogP ≤ 52.38
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 4-methyl-1-(5-methylhexyl)pyrimidin-2-one?
The IUPAC name of 4-methyl-1-(5-methylhexyl)pyrimidin-2-one (CID 59434684) is 4-methyl-1-(5-methylhexyl)pyrimidin-2-one.
What is the SMILES notation for 4-methyl-1-(5-methylhexyl)pyrimidin-2-one?
The canonical SMILES for 4-methyl-1-(5-methylhexyl)pyrimidin-2-one is Cc1ccn(CCCCC(C)C)c(=O)n1.
What is the InChIKey of 4-methyl-1-(5-methylhexyl)pyrimidin-2-one?
The InChIKey is XWRMFHRKZIHRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O/c1-10(2)6-4-5-8-14-9-7-11(3)13-12(14)15/h7,9-10H,4-6,8H2,1-3H3.
What are the key properties of 4-methyl-1-(5-methylhexyl)pyrimidin-2-one?
4-methyl-1-(5-methylhexyl)pyrimidin-2-one has a molecular weight of 208.30 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(5-methylhexyl)pyrimidin-2-one is sourced from PubChem (CID 59434684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).