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

C20H22F3N5O2 — CID 10136967

IUPAC2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
SMILESN#Cc1c(OCC(F)(F)F)nc(NCCO)nc1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)13-30-18-16(12-24)17(26-19(27-18)25-8-11-29)28-9-6-15(7-10-28)14-4-2-1-3-5-14/h1-5,15,29H,6-11,13H2,(H,25,26,27)
InChIKeyXQJJVSKZRKYETA-UHFFFAOYSA-N
MW421.42 g/mol
LogP3.08
Rot. Bonds7

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

2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile (PubChem CID 10136967) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
PubChem CID10136967
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile
SMILESN#Cc1c(OCC(F)(F)F)nc(NCCO)nc1N1CCC(c2ccccc2)CC1
InChIInChI=1S/C20H22F3N5O2/c21-20(22,23)13-30-18-16(12-24)17(26-19(27-18)25-8-11-29)28-9-6-15(7-10-28)14-4-2-1-3-5-14/h1-5,15,29H,6-11,13H2,(H,25,26,27)
InChIKeyXQJJVSKZRKYETA-UHFFFAOYSA-N
XLogP3.08
TPSA94.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile (CID 10136967) is 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile is N#Cc1c(OCC(F)(F)F)nc(NCCO)nc1N1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
The InChIKey is XQJJVSKZRKYETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c21-20(22,23)13-30-18-16(12-24)17(26-19(27-18)25-8-11-29)28-9-6-15(7-10-28)14-4-2-1-3-5-14/h1-5,15,29H,6-11,13H2,(H,25,26,27).
What are the key properties of 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile?
2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile has a molecular weight of 421.42 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethylamino)-4-(4-phenylpiperidin-1-yl)-6-(2,2,2-trifluoroethoxy)pyrimidine-5-carbonitrile is sourced from PubChem (CID 10136967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).