6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one

C8H11ClN2O4S — CID 114585232

IUPAC6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCS(C)(=O)=O)c1=O
InChIInChI=1S/C8H11ClN2O4S/c1-15-6-7(9)10-5-11(8(6)12)3-4-16(2,13)14/h5H,3-4H2,1-2H3
InChIKeyAPMLLEYELAKPLQ-UHFFFAOYSA-N
MW266.71 g/mol
LogP-0.05
Rot. Bonds4

About 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one

6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one (PubChem CID 114585232) has the molecular formula C8H11ClN2O4S and a molecular weight of 266.71 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one
PubChem CID114585232
Molecular FormulaC8H11ClN2O4S
Molecular Weight266.71 g/mol
Exact Mass266.01
IUPAC Name6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCS(C)(=O)=O)c1=O
InChIInChI=1S/C8H11ClN2O4S/c1-15-6-7(9)10-5-11(8(6)12)3-4-16(2,13)14/h5H,3-4H2,1-2H3
InChIKeyAPMLLEYELAKPLQ-UHFFFAOYSA-N
XLogP-0.05
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.71
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-Chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
CID 114585310
6-Chloro-5-methoxy-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728659
6-Chloro-5-methoxy-3-(2-propylsulfonylethyl)pyrimidin-4-one
CID 106728660
3-(2-Tert-butylsulfonylethyl)-6-chloro-5-methoxypyrimidin-4-one
CID 113870578
6-Chloro-5-methoxy-3-(3-methylsulfonylpropyl)pyrimidin-4-one
CID 114585106
6-Chloro-3-(1,1-dioxothiolan-3-yl)-5-methoxypyrimidin-4-one
CID 114585114
6-Chloro-5-methoxy-3-(3-methylsulfonylcyclohexyl)pyrimidin-4-one
CID 114585161
6-Chloro-5-methoxy-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114585207
6-Chloro-3-(3-ethylsulfonylpropyl)-5-methoxypyrimidin-4-one
CID 114585295
6-Chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one
CID 114585347
6-Chloro-3-(3-ethylsulfanylpropyl)-5-methoxypyrimidin-4-one
CID 114585368
6-Chloro-3-(2-ethylsulfanylethyl)-5-methoxypyrimidin-4-one
CID 114585435

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one (CID 114585232) is 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one is COc1c(Cl)ncn(CCS(C)(=O)=O)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one?
The InChIKey is APMLLEYELAKPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O4S/c1-15-6-7(9)10-5-11(8(6)12)3-4-16(2,13)14/h5H,3-4H2,1-2H3.
What are the key properties of 6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one has a molecular weight of 266.71 g/mol, XLogP of -0.05, 4 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-(2-methylsulfonylethyl)pyrimidin-4-one is sourced from PubChem (CID 114585232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).