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

C8H11ClN2O2S — CID 114585473

IUPAC6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCSC)c1=O
InChIInChI=1S/C8H11ClN2O2S/c1-13-6-7(9)10-5-11(8(6)12)3-4-14-2/h5H,3-4H2,1-2H3
InChIKeyPETDMCTXEPDGCZ-UHFFFAOYSA-N
MW234.71 g/mol
LogP1.27
Rot. Bonds4

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

6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one (PubChem CID 114585473) has the molecular formula C8H11ClN2O2S and a molecular weight of 234.71 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one
PubChem CID114585473
Molecular FormulaC8H11ClN2O2S
Molecular Weight234.71 g/mol
Exact Mass234.02
IUPAC Name6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCSC)c1=O
InChIInChI=1S/C8H11ClN2O2S/c1-13-6-7(9)10-5-11(8(6)12)3-4-14-2/h5H,3-4H2,1-2H3
InChIKeyPETDMCTXEPDGCZ-UHFFFAOYSA-N
XLogP1.27
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.71
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one (CID 114585473) is 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one is COc1c(Cl)ncn(CCSC)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one?
The InChIKey is PETDMCTXEPDGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN2O2S/c1-13-6-7(9)10-5-11(8(6)12)3-4-14-2/h5H,3-4H2,1-2H3.
What are the key properties of 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one?
6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one has a molecular weight of 234.71 g/mol, XLogP of 1.27, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-methoxy-3-(2-methylsulfanylethyl)pyrimidin-4-one is sourced from PubChem (CID 114585473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).