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

C23H21FN4OS — CID 175663519

IUPAC4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccc(F)cc3)c(C#N)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21FN4OS/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
InChIKeyWUAJEDKCJWCFLP-UHFFFAOYSA-N
MW420.51 g/mol
LogP4.59
Rot. Bonds5

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

4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 175663519) has the molecular formula C23H21FN4OS and a molecular weight of 420.51 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID175663519
Molecular FormulaC23H21FN4OS
Molecular Weight420.51 g/mol
Exact Mass420.14
IUPAC Name4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCc1ccc(CSc2nc(-c3ccc(F)cc3)c(C#N)c(N3CCOCC3)n2)cc1
InChIInChI=1S/C23H21FN4OS/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
InChIKeyWUAJEDKCJWCFLP-UHFFFAOYSA-N
XLogP4.59
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 175663519) is 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile is Cc1ccc(CSc2nc(-c3ccc(F)cc3)c(C#N)c(N3CCOCC3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is WUAJEDKCJWCFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4OS/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-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 420.51 g/mol, XLogP of 4.59, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 175663519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).