6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

C8H8ClF3N2O2S — CID 114585310

IUPAC6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCSC(F)(F)F)c1=O
InChIInChI=1S/C8H8ClF3N2O2S/c1-16-5-6(9)13-4-14(7(5)15)2-3-17-8(10,11)12/h4H,2-3H2,1H3
InChIKeyINGVUDNDZOGJMA-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.16
Rot. Bonds4

About 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one

6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (PubChem CID 114585310) has the molecular formula C8H8ClF3N2O2S and a molecular weight of 288.68 g/mol. Its IUPAC name is 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
PubChem CID114585310
Molecular FormulaC8H8ClF3N2O2S
Molecular Weight288.68 g/mol
Exact Mass287.99
IUPAC Name6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one
SMILESCOc1c(Cl)ncn(CCSC(F)(F)F)c1=O
InChIInChI=1S/C8H8ClF3N2O2S/c1-16-5-6(9)13-4-14(7(5)15)2-3-17-8(10,11)12/h4H,2-3H2,1H3
InChIKeyINGVUDNDZOGJMA-UHFFFAOYSA-N
XLogP2.16
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-Chloro-5-methoxy-3-(3,3,3-trifluoropropyl)pyrimidin-4-one
CID 114585128
6-Chloro-5-methoxy-3-(2,2,2-trifluoroethyl)pyrimidin-4-one
CID 114585140
6-Chloro-5-methoxy-3-(4,4,4-trifluorobutyl)pyrimidin-4-one
CID 114585224
6-Chloro-3-(2,2-difluoroethyl)-5-methoxypyrimidin-4-one
CID 114585282
6-Chloro-3-(2-fluoroethyl)-5-methoxypyrimidin-4-one
CID 114585376
6-Chloro-3-(3-fluoropropyl)-5-methoxypyrimidin-4-one
CID 114585453
6-Chloro-5-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
CID 114585481
6-Chloro-5-methoxy-3-[2-(trifluoromethoxy)ethyl]pyrimidin-4-one
CID 114585497
6-Chloro-5-methoxy-3-(2-propan-2-ylsulfonylethyl)pyrimidin-4-one
CID 106728659
6-Chloro-5-methoxy-3-(3-methylsulfanylpropyl)pyrimidin-4-one
CID 114585207
6-Chloro-5-methoxy-3-(2-methylsulfonylethyl)pyrimidin-4-one
CID 114585232
6-Chloro-3-(2-ethylsulfonylethyl)-5-methoxypyrimidin-4-one
CID 114585347

Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The IUPAC name of 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one (CID 114585310) is 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is COc1c(Cl)ncn(CCSC(F)(F)F)c1=O.
What is the InChIKey of 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
The InChIKey is INGVUDNDZOGJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClF3N2O2S/c1-16-5-6(9)13-4-14(7(5)15)2-3-17-8(10,11)12/h4H,2-3H2,1H3.
What are the key properties of 6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one?
6-chloro-5-methoxy-3-[2-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one has a molecular weight of 288.68 g/mol, XLogP of 2.16, 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-(trifluoromethylsulfanyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114585310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).