4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile

C23H21ClN4OS — CID 171906335

IUPAC4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21ClN4OS/c1-16-2-4-17(5-3-16)15-30-23-26-21(18-6-8-19(24)9-7-18)20(14-25)22(27-23)28-10-12-29-13-11-28/h2-9H,10-13,15H2,1H3
InChIKeyDVUZJQKRKKLHHQ-UHFFFAOYSA-N
MW436.97 g/mol
LogP5.11
Rot. Bonds5

About 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile

4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 171906335) has the molecular formula C23H21ClN4OS and a molecular weight of 436.97 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID171906335
Molecular FormulaC23H21ClN4OS
Molecular Weight436.97 g/mol
Exact Mass436.11
IUPAC Name4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21ClN4OS/c1-16-2-4-17(5-3-16)15-30-23-26-21(18-6-8-19(24)9-7-18)20(14-25)22(27-23)28-10-12-29-13-11-28/h2-9H,10-13,15H2,1H3
InChIKeyDVUZJQKRKKLHHQ-UHFFFAOYSA-N
XLogP5.11
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.97
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 171906335) is 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile is Cc1ccc(CSc2nc(-c3ccc(Cl)cc3)c(C#N)c(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is DVUZJQKRKKLHHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4OS/c1-16-2-4-17(5-3-16)15-30-23-26-21(18-6-8-19(24)9-7-18)20(14-25)22(27-23)28-10-12-29-13-11-28/h2-9H,10-13,15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 436.97 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 171906335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).