6-chloro-5-methoxy-3-octylpyrimidin-4-one

C13H21ClN2O2 — CID 114585119

IUPAC6-chloro-5-methoxy-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C13H21ClN2O2/c1-3-4-5-6-7-8-9-16-10-15-12(14)11(18-2)13(16)17/h10H,3-9H2,1-2H3
InChIKeyOJNYQBHIJCEZEJ-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.27
Rot. Bonds8

About 6-chloro-5-methoxy-3-octylpyrimidin-4-one

6-chloro-5-methoxy-3-octylpyrimidin-4-one (PubChem CID 114585119) has the molecular formula C13H21ClN2O2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-octylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-octylpyrimidin-4-one
PubChem CID114585119
Molecular FormulaC13H21ClN2O2
Molecular Weight272.78 g/mol
Exact Mass272.13
IUPAC Name6-chloro-5-methoxy-3-octylpyrimidin-4-one
SMILESCCCCCCCCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C13H21ClN2O2/c1-3-4-5-6-7-8-9-16-10-15-12(14)11(18-2)13(16)17/h10H,3-9H2,1-2H3
InChIKeyOJNYQBHIJCEZEJ-UHFFFAOYSA-N
XLogP3.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.27
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 6-chloro-5-methoxy-3-octylpyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-octylpyrimidin-4-one (CID 114585119) is 6-chloro-5-methoxy-3-octylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-octylpyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-octylpyrimidin-4-one is CCCCCCCCn1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-octylpyrimidin-4-one?
The InChIKey is OJNYQBHIJCEZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O2/c1-3-4-5-6-7-8-9-16-10-15-12(14)11(18-2)13(16)17/h10H,3-9H2,1-2H3.
What are the key properties of 6-chloro-5-methoxy-3-octylpyrimidin-4-one?
6-chloro-5-methoxy-3-octylpyrimidin-4-one has a molecular weight of 272.78 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-octylpyrimidin-4-one is sourced from PubChem (CID 114585119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).