2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile

C28H30N4OS — CID 159444199

IUPAC2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1SC1CCCCC1
InChIInChI=1S/C28H30N4OS/c29-20-23-19-22(8-11-27(23)34-25-4-2-1-3-5-25)26-12-13-30-28(31-26)18-21-6-9-24(10-7-21)32-14-16-33-17-15-32/h6-13,19,25H,1-5,14-18H2
InChIKeyLSOGFMSWJPPQBP-UHFFFAOYSA-N
MW470.64 g/mol
LogP5.87
Rot. Bonds6

About 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile

2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile (PubChem CID 159444199) has the molecular formula C28H30N4OS and a molecular weight of 470.64 g/mol. Its IUPAC name is 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
PubChem CID159444199
Molecular FormulaC28H30N4OS
Molecular Weight470.64 g/mol
Exact Mass470.21
IUPAC Name2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1SC1CCCCC1
InChIInChI=1S/C28H30N4OS/c29-20-23-19-22(8-11-27(23)34-25-4-2-1-3-5-25)26-12-13-30-28(31-26)18-21-6-9-24(10-7-21)32-14-16-33-17-15-32/h6-13,19,25H,1-5,14-18H2
InChIKeyLSOGFMSWJPPQBP-UHFFFAOYSA-N
XLogP5.87
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.64
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-(propan-2-ylamino)benzonitrile
CID 160572474
5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-2-propan-2-yloxybenzonitrile
CID 149471517
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]cyclopropanecarboxamide
CID 159421591
2-(azetidin-3-yloxy)-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 159645836
2-[(4-methoxyphenyl)methoxy]-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 157485501
N-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]morpholine-4-carboxamide
CID 149142313
3-[2-cyano-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-1,1-dimethylurea
CID 159191974
3-chloro-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile
CID 146915900
4-[4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenyl]-3-oxobutanenitrile
CID 157074303
tert-butyl 4-[4-(2-chloropyrimidin-4-yl)-2-cyano-6-methoxyphenoxy]piperidine-1-carboxylate;tert-butyl 4-[2-cyano-6-methoxy-4-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 159548197
5-[2-[[2-(3-hydroxyazetidin-1-yl)-4-pyridinyl]methyl]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
CID 147598583
tert-butyl 4-[2-cyano-4-[2-[[4-(morpholin-4-ylmethyl)phenyl]methyl]pyrimidin-4-yl]phenoxy]piperidine-1-carboxylate
CID 162081133

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile (CID 159444199) is 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Cc3ccc(N4CCOCC4)cc3)n2)ccc1SC1CCCCC1.
What is the InChIKey of 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
The InChIKey is LSOGFMSWJPPQBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N4OS/c29-20-23-19-22(8-11-27(23)34-25-4-2-1-3-5-25)26-12-13-30-28(31-26)18-21-6-9-24(10-7-21)32-14-16-33-17-15-32/h6-13,19,25H,1-5,14-18H2.
What are the key properties of 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile?
2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile has a molecular weight of 470.64 g/mol, XLogP of 5.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexylsulfanyl-5-[2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 159444199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).