6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one

C13H19ClN2O — CID 107010014

IUPAC6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one
SMILESC=CCCCCCn1c(CC)nc(Cl)cc1=O
InChIInChI=1S/C13H19ClN2O/c1-3-5-6-7-8-9-16-12(4-2)15-11(14)10-13(16)17/h3,10H,1,4-9H2,2H3
InChIKeyKKGIYSNTRKLFMW-UHFFFAOYSA-N
MW254.76 g/mol
LogP3.21
Rot. Bonds7

About 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one

6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one (PubChem CID 107010014) has the molecular formula C13H19ClN2O and a molecular weight of 254.76 g/mol. Its IUPAC name is 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one
PubChem CID107010014
Molecular FormulaC13H19ClN2O
Molecular Weight254.76 g/mol
Exact Mass254.12
IUPAC Name6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one
SMILESC=CCCCCCn1c(CC)nc(Cl)cc1=O
InChIInChI=1S/C13H19ClN2O/c1-3-5-6-7-8-9-16-12(4-2)15-11(14)10-13(16)17/h3,10H,1,4-9H2,2H3
InChIKeyKKGIYSNTRKLFMW-UHFFFAOYSA-N
XLogP3.21
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.76
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one?
The IUPAC name of 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one (CID 107010014) is 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one.
What is the SMILES notation for 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one?
The canonical SMILES for 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one is C=CCCCCCn1c(CC)nc(Cl)cc1=O.
What is the InChIKey of 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one?
The InChIKey is KKGIYSNTRKLFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O/c1-3-5-6-7-8-9-16-12(4-2)15-11(14)10-13(16)17/h3,10H,1,4-9H2,2H3.
What are the key properties of 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one?
6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one has a molecular weight of 254.76 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-ethyl-3-hept-6-enylpyrimidin-4-one is sourced from PubChem (CID 107010014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).