6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one

C9H13ClN2O4S — CID 114585106

IUPAC6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCCS(C)(=O)=O)c1=O
InChIInChI=1S/C9H13ClN2O4S/c1-16-7-8(10)11-6-12(9(7)13)4-3-5-17(2,14)15/h6H,3-5H2,1-2H3
InChIKeyDNKDXISJHZFTEQ-UHFFFAOYSA-N
MW280.73 g/mol
LogP0.34
Rot. Bonds5

About 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one

6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one (PubChem CID 114585106) has the molecular formula C9H13ClN2O4S and a molecular weight of 280.73 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one
PubChem CID114585106
Molecular FormulaC9H13ClN2O4S
Molecular Weight280.73 g/mol
Exact Mass280.03
IUPAC Name6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCCS(C)(=O)=O)c1=O
InChIInChI=1S/C9H13ClN2O4S/c1-16-7-8(10)11-6-12(9(7)13)4-3-5-17(2,14)15/h6H,3-5H2,1-2H3
InChIKeyDNKDXISJHZFTEQ-UHFFFAOYSA-N
XLogP0.34
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.73
LogP ≤ 50.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one (CID 114585106) is 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one is COc1c(Cl)ncn(CCCS(C)(=O)=O)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one?
The InChIKey is DNKDXISJHZFTEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN2O4S/c1-16-7-8(10)11-6-12(9(7)13)4-3-5-17(2,14)15/h6H,3-5H2,1-2H3.
What are the key properties of 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one has a molecular weight of 280.73 g/mol, XLogP of 0.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one is sourced from PubChem (CID 114585106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).