4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane

C22H19ClF3N3OS — CID 144961759

IUPAC4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane
SMILESCC.Cc1cccc(COc2nc(Cl)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H13ClF3N3OS.C2H6/c1-12-3-2-4-13(7-12)11-28-18-17(10-26-19(21)27-18)29-15-6-5-14(9-25)16(8-15)20(22,23)24;1-2/h2-8,10H,11H2,1H3;1-2H3
InChIKeyLNXAIQJQQZYBGR-UHFFFAOYSA-N
MW465.93 g/mol
LogP7.09
Rot. Bonds5

About 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane

4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane (PubChem CID 144961759) has the molecular formula C22H19ClF3N3OS and a molecular weight of 465.93 g/mol. Its IUPAC name is 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane.

Molecular Properties

Compound Name4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane
PubChem CID144961759
Molecular FormulaC22H19ClF3N3OS
Molecular Weight465.93 g/mol
Exact Mass465.09
IUPAC Name4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane
SMILESCC.Cc1cccc(COc2nc(Cl)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C20H13ClF3N3OS.C2H6/c1-12-3-2-4-13(7-12)11-28-18-17(10-26-19(21)27-18)29-15-6-5-14(9-25)16(8-15)20(22,23)24;1-2/h2-8,10H,11H2,1H3;1-2H3
InChIKeyLNXAIQJQQZYBGR-UHFFFAOYSA-N
XLogP7.09
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.93
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane?
The IUPAC name of 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane (CID 144961759) is 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane.
What is the SMILES notation for 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane?
The canonical SMILES for 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane is CC.Cc1cccc(COc2nc(Cl)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane?
The InChIKey is LNXAIQJQQZYBGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF3N3OS.C2H6/c1-12-3-2-4-13(7-12)11-28-18-17(10-26-19(21)27-18)29-15-6-5-14(9-25)16(8-15)20(22,23)24;1-2/h2-8,10H,11H2,1H3;1-2H3.
What are the key properties of 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane?
4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane has a molecular weight of 465.93 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[(3-methylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile;ethane is sourced from PubChem (CID 144961759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).