2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one

C20H13ClF6N2O2S — CID 134565378

IUPAC2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2SC(F)(F)F)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H13ClF6N2O2S/c1-31-14-10-29(9-11-5-2-3-8-15(11)32-20(25,26)27)17(28-18(14)30)12-6-4-7-13(16(12)21)19(22,23)24/h2-8,10H,9H2,1H3
InChIKeyYPTHQKMJMIRAQO-UHFFFAOYSA-N
MW494.84 g/mol
LogP6.25
Rot. Bonds5

About 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one

2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one (PubChem CID 134565378) has the molecular formula C20H13ClF6N2O2S and a molecular weight of 494.84 g/mol. Its IUPAC name is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one
PubChem CID134565378
Molecular FormulaC20H13ClF6N2O2S
Molecular Weight494.84 g/mol
Exact Mass494.03
IUPAC Name2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one
SMILESCOc1cn(Cc2ccccc2SC(F)(F)F)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O
InChIInChI=1S/C20H13ClF6N2O2S/c1-31-14-10-29(9-11-5-2-3-8-15(11)32-20(25,26)27)17(28-18(14)30)12-6-4-7-13(16(12)21)19(22,23)24/h2-8,10H,9H2,1H3
InChIKeyYPTHQKMJMIRAQO-UHFFFAOYSA-N
XLogP6.25
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.84
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one?
The IUPAC name of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one (CID 134565378) is 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one.
What is the SMILES notation for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one?
The canonical SMILES for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one is COc1cn(Cc2ccccc2SC(F)(F)F)c(-c2cccc(C(F)(F)F)c2Cl)nc1=O.
What is the InChIKey of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one?
The InChIKey is YPTHQKMJMIRAQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF6N2O2S/c1-31-14-10-29(9-11-5-2-3-8-15(11)32-20(25,26)27)17(28-18(14)30)12-6-4-7-13(16(12)21)19(22,23)24/h2-8,10H,9H2,1H3.
What are the key properties of 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one?
2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one has a molecular weight of 494.84 g/mol, XLogP of 6.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-chloro-3-(trifluoromethyl)phenyl]-5-methoxy-1-[[2-(trifluoromethylsulfanyl)phenyl]methyl]pyrimidin-4-one is sourced from PubChem (CID 134565378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).