5-methyl-3-(propoxymethyl)pyrimidin-4-one

C9H14N2O2 — CID 20772207

IUPAC5-methyl-3-(propoxymethyl)pyrimidin-4-one
SMILESCCCOCn1cncc(C)c1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-13-7-11-6-10-5-8(2)9(11)12/h5-6H,3-4,7H2,1-2H3
InChIKeyXECXBWSCXUAGOH-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.94
Rot. Bonds4

About 5-methyl-3-(propoxymethyl)pyrimidin-4-one

5-methyl-3-(propoxymethyl)pyrimidin-4-one (PubChem CID 20772207) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 5-methyl-3-(propoxymethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-methyl-3-(propoxymethyl)pyrimidin-4-one
PubChem CID20772207
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name5-methyl-3-(propoxymethyl)pyrimidin-4-one
SMILESCCCOCn1cncc(C)c1=O
InChIInChI=1S/C9H14N2O2/c1-3-4-13-7-11-6-10-5-8(2)9(11)12/h5-6H,3-4,7H2,1-2H3
InChIKeyXECXBWSCXUAGOH-UHFFFAOYSA-N
XLogP0.94
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-3-(propoxymethyl)pyrimidin-4-one?
The IUPAC name of 5-methyl-3-(propoxymethyl)pyrimidin-4-one (CID 20772207) is 5-methyl-3-(propoxymethyl)pyrimidin-4-one.
What is the SMILES notation for 5-methyl-3-(propoxymethyl)pyrimidin-4-one?
The canonical SMILES for 5-methyl-3-(propoxymethyl)pyrimidin-4-one is CCCOCn1cncc(C)c1=O.
What is the InChIKey of 5-methyl-3-(propoxymethyl)pyrimidin-4-one?
The InChIKey is XECXBWSCXUAGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-3-4-13-7-11-6-10-5-8(2)9(11)12/h5-6H,3-4,7H2,1-2H3.
What are the key properties of 5-methyl-3-(propoxymethyl)pyrimidin-4-one?
5-methyl-3-(propoxymethyl)pyrimidin-4-one has a molecular weight of 182.22 g/mol, XLogP of 0.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(propoxymethyl)pyrimidin-4-one is sourced from PubChem (CID 20772207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).