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

C22H18F2N4OS — CID 172991924

IUPAC4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(SCc2ccc(F)cc2)nc1N1CCOCC1
InChIInChI=1S/C22H18F2N4OS/c23-17-5-1-15(2-6-17)14-30-22-26-20(16-3-7-18(24)8-4-16)19(13-25)21(27-22)28-9-11-29-12-10-28/h1-8H,9-12,14H2
InChIKeyQSGIQDSOFSDGGK-UHFFFAOYSA-N
MW424.48 g/mol
LogP4.42
Rot. Bonds5

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

4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 172991924) has the molecular formula C22H18F2N4OS and a molecular weight of 424.48 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID172991924
Molecular FormulaC22H18F2N4OS
Molecular Weight424.48 g/mol
Exact Mass424.12
IUPAC Name4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccc(F)cc2)nc(SCc2ccc(F)cc2)nc1N1CCOCC1
InChIInChI=1S/C22H18F2N4OS/c23-17-5-1-15(2-6-17)14-30-22-26-20(16-3-7-18(24)8-4-16)19(13-25)21(27-22)28-9-11-29-12-10-28/h1-8H,9-12,14H2
InChIKeyQSGIQDSOFSDGGK-UHFFFAOYSA-N
XLogP4.42
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.42
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-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 172991924) is 4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile is N#Cc1c(-c2ccc(F)cc2)nc(SCc2ccc(F)cc2)nc1N1CCOCC1.
What is the InChIKey of 4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is QSGIQDSOFSDGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N4OS/c23-17-5-1-15(2-6-17)14-30-22-26-20(16-3-7-18(24)8-4-16)19(13-25)21(27-22)28-9-11-29-12-10-28/h1-8H,9-12,14H2.
What are the key properties of 4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 424.48 g/mol, XLogP of 4.42, 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-fluorophenyl)methylsulfanyl]-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 172991924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).