4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile

C25H27N5O2S — CID 118515012

IUPAC4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C)CC3C)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H27N5O2S/c1-18-16-29(2)11-12-30(18)25-27-15-23(33-22-9-7-19(14-26)8-10-22)24(28-25)32-17-20-5-4-6-21(13-20)31-3/h4-10,13,15,18H,11-12,16-17H2,1-3H3
InChIKeyJAUISUGUXFDDOT-UHFFFAOYSA-N
MW461.59 g/mol
LogP4.23
Rot. Bonds7

About 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile

4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515012) has the molecular formula C25H27N5O2S and a molecular weight of 461.59 g/mol. Its IUPAC name is 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515012
Molecular FormulaC25H27N5O2S
Molecular Weight461.59 g/mol
Exact Mass461.19
IUPAC Name4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCOc1cccc(COc2nc(N3CCN(C)CC3C)ncc2Sc2ccc(C#N)cc2)c1
InChIInChI=1S/C25H27N5O2S/c1-18-16-29(2)11-12-30(18)25-27-15-23(33-22-9-7-19(14-26)8-10-22)24(28-25)32-17-20-5-4-6-21(13-20)31-3/h4-10,13,15,18H,11-12,16-17H2,1-3H3
InChIKeyJAUISUGUXFDDOT-UHFFFAOYSA-N
XLogP4.23
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.59
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515012) is 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is COc1cccc(COc2nc(N3CCN(C)CC3C)ncc2Sc2ccc(C#N)cc2)c1.
What is the InChIKey of 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is JAUISUGUXFDDOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2S/c1-18-16-29(2)11-12-30(18)25-27-15-23(33-22-9-7-19(14-26)8-10-22)24(28-25)32-17-20-5-4-6-21(13-20)31-3/h4-10,13,15,18H,11-12,16-17H2,1-3H3.
What are the key properties of 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 461.59 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,4-dimethylpiperazin-1-yl)-4-[(3-methoxyphenyl)methoxy]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).