5-methoxy-4-octoxy-1H-pyrimidin-6-one

C13H22N2O3 — CID 103240505

IUPAC5-methoxy-4-octoxy-1H-pyrimidin-6-one
SMILESCCCCCCCCOc1nc[nH]c(=O)c1OC
InChIInChI=1S/C13H22N2O3/c1-3-4-5-6-7-8-9-18-13-11(17-2)12(16)14-10-15-13/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyCVZLCSOWUQFRQM-UHFFFAOYSA-N
MW254.33 g/mol
LogP2.52
Rot. Bonds9

About 5-methoxy-4-octoxy-1H-pyrimidin-6-one

5-methoxy-4-octoxy-1H-pyrimidin-6-one (PubChem CID 103240505) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 5-methoxy-4-octoxy-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-octoxy-1H-pyrimidin-6-one
PubChem CID103240505
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name5-methoxy-4-octoxy-1H-pyrimidin-6-one
SMILESCCCCCCCCOc1nc[nH]c(=O)c1OC
InChIInChI=1S/C13H22N2O3/c1-3-4-5-6-7-8-9-18-13-11(17-2)12(16)14-10-15-13/h10H,3-9H2,1-2H3,(H,14,15,16)
InChIKeyCVZLCSOWUQFRQM-UHFFFAOYSA-N
XLogP2.52
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methoxy-4-octoxy-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(3-aminocycloheptyl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 91021757
5-cycloundecyloxy-4-methyl-1H-pyrimidin-6-one
CID 154951680
5-methoxy-4-octan-2-yloxy-1H-pyrimidin-6-one
CID 103240414
4-heptoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240423
5-methoxy-4-(4-methylpentoxy)-1H-pyrimidin-6-one
CID 103240473
4-hexoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240492
4-cyclopentyloxy-5-methoxy-1H-pyrimidin-6-one
CID 103240525
4-cyclohexyloxy-5-methoxy-1H-pyrimidin-6-one
CID 103240534
4-ethoxy-5-methoxy-1H-pyrimidin-6-one
CID 103240575
5-methoxy-4-(3-methylbutoxy)-1H-pyrimidin-6-one
CID 103240608
5-methoxy-4-(4-methylcyclohexyl)oxy-1H-pyrimidin-6-one
CID 103240632
4-(2-ethylcyclohexyl)oxy-5-methoxy-1H-pyrimidin-6-one
CID 103240644

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-octoxy-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-octoxy-1H-pyrimidin-6-one (CID 103240505) is 5-methoxy-4-octoxy-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-octoxy-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-octoxy-1H-pyrimidin-6-one is CCCCCCCCOc1nc[nH]c(=O)c1OC.
What is the InChIKey of 5-methoxy-4-octoxy-1H-pyrimidin-6-one?
The InChIKey is CVZLCSOWUQFRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-3-4-5-6-7-8-9-18-13-11(17-2)12(16)14-10-15-13/h10H,3-9H2,1-2H3,(H,14,15,16).
What are the key properties of 5-methoxy-4-octoxy-1H-pyrimidin-6-one?
5-methoxy-4-octoxy-1H-pyrimidin-6-one has a molecular weight of 254.33 g/mol, XLogP of 2.52, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-octoxy-1H-pyrimidin-6-one is sourced from PubChem (CID 103240505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).