4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile

C19H21FN4OS — CID 155812103

IUPAC4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(-c2ccc(F)cc2)c(C#N)c(N2CCOCC2)n1
InChIInChI=1S/C19H21FN4OS/c1-13(2)12-26-19-22-17(14-3-5-15(20)6-4-14)16(11-21)18(23-19)24-7-9-25-10-8-24/h3-6,13H,7-10,12H2,1-2H3
InChIKeyKRLITVHNVXUGAZ-UHFFFAOYSA-N
MW372.47 g/mol
LogP3.74
Rot. Bonds5

About 4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile

4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile (PubChem CID 155812103) has the molecular formula C19H21FN4OS and a molecular weight of 372.47 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
PubChem CID155812103
Molecular FormulaC19H21FN4OS
Molecular Weight372.47 g/mol
Exact Mass372.14
IUPAC Name4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile
SMILESCC(C)CSc1nc(-c2ccc(F)cc2)c(C#N)c(N2CCOCC2)n1
InChIInChI=1S/C19H21FN4OS/c1-13(2)12-26-19-22-17(14-3-5-15(20)6-4-14)16(11-21)18(23-19)24-7-9-25-10-8-24/h3-6,13H,7-10,12H2,1-2H3
InChIKeyKRLITVHNVXUGAZ-UHFFFAOYSA-N
XLogP3.74
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 53.74
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-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The IUPAC name of 4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile (CID 155812103) is 4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The canonical SMILES for 4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile is CC(C)CSc1nc(-c2ccc(F)cc2)c(C#N)c(N2CCOCC2)n1.
What is the InChIKey of 4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
The InChIKey is KRLITVHNVXUGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4OS/c1-13(2)12-26-19-22-17(14-3-5-15(20)6-4-14)16(11-21)18(23-19)24-7-9-25-10-8-24/h3-6,13H,7-10,12H2,1-2H3.
What are the key properties of 4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile?
4-(4-fluorophenyl)-2-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile has a molecular weight of 372.47 g/mol, XLogP of 3.74, 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-(2-methylpropylsulfanyl)-6-morpholin-4-ylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155812103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).