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

C26H26F3N5OS — CID 118515053

IUPAC4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H26F3N5OS/c1-3-18-5-4-6-19(13-18)17-35-24-23(16-31-25(32-24)34-11-9-33(2)10-12-34)36-21-8-7-20(15-30)22(14-21)26(27,28)29/h4-8,13-14,16H,3,9-12,17H2,1-2H3
InChIKeyVGQWAZLAYNRZEE-UHFFFAOYSA-N
MW513.59 g/mol
LogP5.41
Rot. Bonds7

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

4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 118515053) has the molecular formula C26H26F3N5OS and a molecular weight of 513.59 g/mol. Its IUPAC name is 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID118515053
Molecular FormulaC26H26F3N5OS
Molecular Weight513.59 g/mol
Exact Mass513.18
IUPAC Name4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESCCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1
InChIInChI=1S/C26H26F3N5OS/c1-3-18-5-4-6-19(13-18)17-35-24-23(16-31-25(32-24)34-11-9-33(2)10-12-34)36-21-8-7-20(15-30)22(14-21)26(27,28)29/h4-8,13-14,16H,3,9-12,17H2,1-2H3
InChIKeyVGQWAZLAYNRZEE-UHFFFAOYSA-N
XLogP5.41
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.59
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile (CID 118515053) is 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is CCc1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)c(C(F)(F)F)c2)c1.
What is the InChIKey of 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is VGQWAZLAYNRZEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N5OS/c1-3-18-5-4-6-19(13-18)17-35-24-23(16-31-25(32-24)34-11-9-33(2)10-12-34)36-21-8-7-20(15-30)22(14-21)26(27,28)29/h4-8,13-14,16H,3,9-12,17H2,1-2H3.
What are the key properties of 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile?
4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile has a molecular weight of 513.59 g/mol, XLogP of 5.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 118515053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).