2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile

C22H19ClN4OS — CID 71525017

IUPAC2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)nc(SCc2ccccc2)nc1N1CCOCC1
InChIInChI=1S/C22H19ClN4OS/c23-18-8-4-7-17(13-18)20-19(14-24)21(27-9-11-28-12-10-27)26-22(25-20)29-15-16-5-2-1-3-6-16/h1-8,13H,9-12,15H2
InChIKeyNLYVJLRQYITWRI-UHFFFAOYSA-N
MW422.94 g/mol
LogP4.80
Rot. Bonds5

About 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile

2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 71525017) has the molecular formula C22H19ClN4OS and a molecular weight of 422.94 g/mol. Its IUPAC name is 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID71525017
Molecular FormulaC22H19ClN4OS
Molecular Weight422.94 g/mol
Exact Mass422.10
IUPAC Name2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2cccc(Cl)c2)nc(SCc2ccccc2)nc1N1CCOCC1
InChIInChI=1S/C22H19ClN4OS/c23-18-8-4-7-17(13-18)20-19(14-24)21(27-9-11-28-12-10-27)26-22(25-20)29-15-16-5-2-1-3-6-16/h1-8,13H,9-12,15H2
InChIKeyNLYVJLRQYITWRI-UHFFFAOYSA-N
XLogP4.80
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.94
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 71525017) is 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile is N#Cc1c(-c2cccc(Cl)c2)nc(SCc2ccccc2)nc1N1CCOCC1.
What is the InChIKey of 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is NLYVJLRQYITWRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4OS/c23-18-8-4-7-17(13-18)20-19(14-24)21(27-9-11-28-12-10-27)26-22(25-20)29-15-16-5-2-1-3-6-16/h1-8,13H,9-12,15H2.
What are the key properties of 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 422.94 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-4-(3-chlorophenyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 71525017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).