4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C25H25N5O2S — CID 118515074

IUPAC4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCC(=O)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H25N5O2S/c1-18(31)21-5-3-4-20(14-21)17-32-24-23(33-22-8-6-19(15-26)7-9-22)16-27-25(28-24)30-12-10-29(2)11-13-30/h3-9,14,16H,10-13,17H2,1-2H3
InChIKeyACUXKHRFRMNCEU-UHFFFAOYSA-N
MW459.58 g/mol
LogP4.03
Rot. Bonds7

About 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515074) has the molecular formula C25H25N5O2S and a molecular weight of 459.58 g/mol. Its IUPAC name is 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515074
Molecular FormulaC25H25N5O2S
Molecular Weight459.58 g/mol
Exact Mass459.17
IUPAC Name4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCC(=O)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H25N5O2S/c1-18(31)21-5-3-4-20(14-21)17-32-24-23(33-22-8-6-19(15-26)7-9-22)16-27-25(28-24)30-12-10-29(2)11-13-30/h3-9,14,16H,10-13,17H2,1-2H3
InChIKeyACUXKHRFRMNCEU-UHFFFAOYSA-N
XLogP4.03
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.58
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[2-(4-Methylpiperazin-1-yl)-4-phenylmethoxypyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 92135945
4-[4-[2-(4-Fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515005
4-[4-[(4-Fluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515029
4-[4-[(3-Ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 118515053
4-[4-[2-(4-Fluorophenyl)ethoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
CID 118515065
4-[4-[(3-Methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzonitrile
CID 118515080
4-[4-[[3-(Dimethylamino)-4-fluorophenyl]methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzamide
CID 118515114
4-[4-[(3-Ethylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515135
4-[4-[(2,4-Difluorophenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515136
4-[2-[3-(Dimethylamino)pyrrolidin-1-yl]-4-[(3-fluorophenyl)methoxy]pyrimidin-5-yl]sulfanylbenzamide
CID 118515138
4-[4-[(3-Methylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515162
4-[2-(4-Methylpiperazin-1-yl)-4-[(3-propan-2-ylphenyl)methoxy]pyrimidin-5-yl]sulfanyl-2-(trifluoromethyl)benzamide
CID 118515169

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515074) is 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is CC(=O)c1cccc(COc2nc(N3CCN(C)CC3)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is ACUXKHRFRMNCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2S/c1-18(31)21-5-3-4-20(14-21)17-32-24-23(33-22-8-6-19(15-26)7-9-22)16-27-25(28-24)30-12-10-29(2)11-13-30/h3-9,14,16H,10-13,17H2,1-2H3.
What are the key properties of 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 459.58 g/mol, XLogP of 4.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-acetylphenyl)methoxy]-2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).