4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one

C12H18N2O2 — CID 137098515

IUPAC4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one
SMILESCC(=O)CCCCCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H18N2O2/c1-9-8-12(16)14-11(13-9)7-5-3-4-6-10(2)15/h8H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyGAPONHJVSKGWAD-UHFFFAOYSA-N
MW222.29 g/mol
LogP1.77
Rot. Bonds6

About 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one

4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one (PubChem CID 137098515) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one
PubChem CID137098515
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one
SMILESCC(=O)CCCCCc1nc(C)cc(=O)[nH]1
InChIInChI=1S/C12H18N2O2/c1-9-8-12(16)14-11(13-9)7-5-3-4-6-10(2)15/h8H,3-7H2,1-2H3,(H,13,14,16)
InChIKeyGAPONHJVSKGWAD-UHFFFAOYSA-N
XLogP1.77
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 51.77
H-Bond Donors ≤ 51
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-2-(6-oxoheptyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one (CID 137098515) is 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one is CC(=O)CCCCCc1nc(C)cc(=O)[nH]1.
What is the InChIKey of 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one?
The InChIKey is GAPONHJVSKGWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9-8-12(16)14-11(13-9)7-5-3-4-6-10(2)15/h8H,3-7H2,1-2H3,(H,13,14,16).
What are the key properties of 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one?
4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one has a molecular weight of 222.29 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(6-oxoheptyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 137098515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).