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

C12H17ClN2O4S — CID 114585161

IUPAC6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(C2CCCC(S(C)(=O)=O)C2)c1=O
InChIInChI=1S/C12H17ClN2O4S/c1-19-10-11(13)14-7-15(12(10)16)8-4-3-5-9(6-8)20(2,17)18/h7-9H,3-6H2,1-2H3
InChIKeyQDTHMFJSDSJOMO-UHFFFAOYSA-N
MW320.80 g/mol
LogP1.43
Rot. Bonds3

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

6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one (PubChem CID 114585161) has the molecular formula C12H17ClN2O4S and a molecular weight of 320.80 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
PubChem CID114585161
Molecular FormulaC12H17ClN2O4S
Molecular Weight320.80 g/mol
Exact Mass320.06
IUPAC Name6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(C2CCCC(S(C)(=O)=O)C2)c1=O
InChIInChI=1S/C12H17ClN2O4S/c1-19-10-11(13)14-7-15(12(10)16)8-4-3-5-9(6-8)20(2,17)18/h7-9H,3-6H2,1-2H3
InChIKeyQDTHMFJSDSJOMO-UHFFFAOYSA-N
XLogP1.43
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.80
LogP ≤ 51.43
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-methylsulfonylcyclohexyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one (CID 114585161) is 6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one is COc1c(Cl)ncn(C2CCCC(S(C)(=O)=O)C2)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
The InChIKey is QDTHMFJSDSJOMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S/c1-19-10-11(13)14-7-15(12(10)16)8-4-3-5-9(6-8)20(2,17)18/h7-9H,3-6H2,1-2H3.
What are the key properties of 6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one has a molecular weight of 320.80 g/mol, XLogP of 1.43, 3 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-methylsulfonylcyclohexyl)pyrimidin-4-one is sourced from PubChem (CID 114585161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).