6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one

C10H15ClN2O2S — CID 114585368

IUPAC6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C10H15ClN2O2S/c1-3-16-6-4-5-13-7-12-9(11)8(15-2)10(13)14/h7H,3-6H2,1-2H3
InChIKeyHCQKBAQVBZIABF-UHFFFAOYSA-N
MW262.76 g/mol
LogP2.05
Rot. Bonds6

About 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one

6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one (PubChem CID 114585368) has the molecular formula C10H15ClN2O2S and a molecular weight of 262.76 g/mol. Its IUPAC name is 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one
PubChem CID114585368
Molecular FormulaC10H15ClN2O2S
Molecular Weight262.76 g/mol
Exact Mass262.05
IUPAC Name6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one
SMILESCCSCCCn1cnc(Cl)c(OC)c1=O
InChIInChI=1S/C10H15ClN2O2S/c1-3-16-6-4-5-13-7-12-9(11)8(15-2)10(13)14/h7H,3-6H2,1-2H3
InChIKeyHCQKBAQVBZIABF-UHFFFAOYSA-N
XLogP2.05
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.76
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one?
The IUPAC name of 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one (CID 114585368) is 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one.
What is the SMILES notation for 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one?
The canonical SMILES for 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one is CCSCCCn1cnc(Cl)c(OC)c1=O.
What is the InChIKey of 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one?
The InChIKey is HCQKBAQVBZIABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN2O2S/c1-3-16-6-4-5-13-7-12-9(11)8(15-2)10(13)14/h7H,3-6H2,1-2H3.
What are the key properties of 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one?
6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one has a molecular weight of 262.76 g/mol, XLogP of 2.05, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one is sourced from PubChem (CID 114585368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).