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

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

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Related Compounds

4-[4-[[3-(dimethylamino)phenyl]methoxy]-2-iodopyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 130337037
4-[2-(4-methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 118515276
5-[(2-chloro-5-methylpyrimidin-4-yl)oxymethyl]-2-[3-(trifluoromethyl)phenoxy]benzonitrile
CID 88532328
ethane;N-methylmethanamine;4-[4-[(3-methylphenyl)methoxy]-2-pyrrolidin-1-ylpyrimidin-5-yl]sulfanylbenzonitrile
CID 144961738
4-methyl-2-(trifluoromethyl)benzonitrile
CID 2775597
4-methyl-2-(3-methylphenyl)sulfanylbenzonitrile
CID 63538453
4-(4-ethylphenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
CID 91878548
4-phenylsulfanyl-2-(trifluoromethyl)benzonitrile
CID 43320745
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-2-(trifluoromethyl)benzonitrile
CID 61345687
4-[5-(hydroxymethyl)-1-methylimidazol-2-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 66149024
[4-cyano-3-(trifluoromethyl)phenyl] thiohypochlorite
CID 154965245
4-(N,3-dimethylanilino)-2-(trifluoromethyl)benzonitrile
CID 63510824

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).