4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile

C25H24F3N5OS — CID 118515080

IUPAC4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H24F3N5OS/c1-17-4-3-5-18(12-17)16-34-23-22(15-30-24(31-23)33-10-8-32(2)9-11-33)35-20-7-6-19(14-29)21(13-20)25(26,27)28/h3-7,12-13,15H,8-11,16H2,1-2H3
InChIKeyVEVREWHXXLODFD-UHFFFAOYSA-N
MW499.56 g/mol
LogP5.16
Rot. Bonds6

About 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile

4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 118515080) has the molecular formula C25H24F3N5OS and a molecular weight of 499.56 g/mol. Its IUPAC name is 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID118515080
Molecular FormulaC25H24F3N5OS
Molecular Weight499.56 g/mol
Exact Mass499.17
IUPAC Name4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C25H24F3N5OS/c1-17-4-3-5-18(12-17)16-34-23-22(15-30-24(31-23)33-10-8-32(2)9-11-33)35-20-7-6-19(14-29)21(13-20)25(26,27)28/h3-7,12-13,15H,8-11,16H2,1-2H3
InChIKeyVEVREWHXXLODFD-UHFFFAOYSA-N
XLogP5.16
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.56
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (CID 118515080) is 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is Cc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is VEVREWHXXLODFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F3N5OS/c1-17-4-3-5-18(12-17)16-34-23-22(15-30-24(31-23)33-10-8-32(2)9-11-33)35-20-7-6-19(14-29)21(13-20)25(26,27)28/h3-7,12-13,15H,8-11,16H2,1-2H3.
What are the key properties of 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 499.56 g/mol, XLogP of 5.16, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118515080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).