4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

C24H24ClN5OS — CID 118515020

IUPAC4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCN(C)C1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(Cl)c3)n2)C1
InChIInChI=1S/C24H24ClN5OS/c1-29(2)20-10-11-30(15-20)24-27-14-22(32-21-8-6-17(13-26)7-9-21)23(28-24)31-16-18-4-3-5-19(25)12-18/h3-9,12,14,20H,10-11,15-16H2,1-2H3
InChIKeyRTVRRCWHRDUYGJ-UHFFFAOYSA-N
MW466.01 g/mol
LogP4.87
Rot. Bonds7

About 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile

4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (PubChem CID 118515020) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.

Molecular Properties

Compound Name4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
PubChem CID118515020
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC Name4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile
SMILESCN(C)C1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(Cl)c3)n2)C1
InChIInChI=1S/C24H24ClN5OS/c1-29(2)20-10-11-30(15-20)24-27-14-22(32-21-8-6-17(13-26)7-9-21)23(28-24)31-16-18-4-3-5-19(25)12-18/h3-9,12,14,20H,10-11,15-16H2,1-2H3
InChIKeyRTVRRCWHRDUYGJ-UHFFFAOYSA-N
XLogP4.87
TPSA65.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.01
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The IUPAC name of 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile (CID 118515020) is 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile.
What is the SMILES notation for 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The canonical SMILES for 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is CN(C)C1CCN(c2ncc(Sc3ccc(C#N)cc3)c(OCc3cccc(Cl)c3)n2)C1.
What is the InChIKey of 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
The InChIKey is RTVRRCWHRDUYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c1-29(2)20-10-11-30(15-20)24-27-14-22(32-21-8-6-17(13-26)7-9-21)23(28-24)31-16-18-4-3-5-19(25)12-18/h3-9,12,14,20H,10-11,15-16H2,1-2H3.
What are the key properties of 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile?
4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile has a molecular weight of 466.01 g/mol, XLogP of 4.87, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3-chlorophenyl)methoxy]-2-[3-(dimethylamino)pyrrolidin-1-yl]pyrimidin-5-yl]sulfanylbenzonitrile is sourced from PubChem (CID 118515020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).