4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile

C26H27N5O2S — CID 118515095

IUPAC4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC=CCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C26H27N5O2S/c1-3-11-30-12-14-31(15-13-30)26-28-18-24(34-23-9-7-20(17-27)8-10-23)25(29-26)33-19-21-5-4-6-22(16-21)32-2/h3-10,16,18H,1,11-15,19H2,2H3
InChIKeyNSOHHRHIDLDPLT-UHFFFAOYSA-N
MW473.60 g/mol
LogP4.40
Rot. Bonds9

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

4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515095) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515095
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile
SMILESC=CCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1
InChIInChI=1S/C26H27N5O2S/c1-3-11-30-12-14-31(15-13-30)26-28-18-24(34-23-9-7-20(17-27)8-10-23)25(29-26)33-19-21-5-4-6-22(16-21)32-2/h3-10,16,18H,1,11-15,19H2,2H3
InChIKeyNSOHHRHIDLDPLT-UHFFFAOYSA-N
XLogP4.40
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515095) is 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is C=CCN1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(OC)c3)n2)CC1.
What is the InChIKey of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is NSOHHRHIDLDPLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-3-11-30-12-14-31(15-13-30)26-28-18-24(34-23-9-7-20(17-27)8-10-23)25(29-26)33-19-21-5-4-6-22(16-21)32-2/h3-10,16,18H,1,11-15,19H2,2H3.
What are the key properties of 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 473.60 g/mol, XLogP of 4.40, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-methoxyphenyl)methoxy]-2-(4-prop-2-enylpiperazin-1-yl)pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).