2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

C19H19F3N4OS — CID 18753241

IUPAC2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
SMILESCSc1nc(OCC(F)(F)F)c(C#N)c(N2CCC(c3ccccc3)CC2)n1
InChIInChI=1S/C19H19F3N4OS/c1-28-18-24-16(15(11-23)17(25-18)27-12-19(20,21)22)26-9-7-14(8-10-26)13-5-3-2-4-6-13/h2-6,14H,7-10,12H2,1H3
InChIKeyAAMJIVNERBKBTL-UHFFFAOYSA-N
MW408.45 g/mol
LogP4.40
Rot. Bonds5

About 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile

2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile (PubChem CID 18753241) has the molecular formula C19H19F3N4OS and a molecular weight of 408.45 g/mol. Its IUPAC name is 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
PubChem CID18753241
Molecular FormulaC19H19F3N4OS
Molecular Weight408.45 g/mol
Exact Mass408.12
IUPAC Name2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
SMILESCSc1nc(OCC(F)(F)F)c(C#N)c(N2CCC(c3ccccc3)CC2)n1
InChIInChI=1S/C19H19F3N4OS/c1-28-18-24-16(15(11-23)17(25-18)27-12-19(20,21)22)26-9-7-14(8-10-26)13-5-3-2-4-6-13/h2-6,14H,7-10,12H2,1H3
InChIKeyAAMJIVNERBKBTL-UHFFFAOYSA-N
XLogP4.40
TPSA62.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile (CID 18753241) is 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile is CSc1nc(OCC(F)(F)F)c(C#N)c(N2CCC(c3ccccc3)CC2)n1.
What is the InChIKey of 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The InChIKey is AAMJIVNERBKBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N4OS/c1-28-18-24-16(15(11-23)17(25-18)27-12-19(20,21)22)26-9-7-14(8-10-26)13-5-3-2-4-6-13/h2-6,14H,7-10,12H2,1H3.
What are the key properties of 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile has a molecular weight of 408.45 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile is sourced from PubChem (CID 18753241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).