4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

C21H23F3N6O — CID 171334664

IUPAC4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nc(N2CCOCC2)cc(N2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C21H23F3N6O/c1-15-26-19(13-20(27-15)30-8-10-31-11-9-30)29-6-4-28(5-7-29)17-3-2-16(14-25)18(12-17)21(22,23)24/h2-3,12-13H,4-11H2,1H3
InChIKeyWVSWLVBSRXXBEQ-UHFFFAOYSA-N
MW432.45 g/mol
LogP2.84
Rot. Bonds3

About 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile

4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (PubChem CID 171334664) has the molecular formula C21H23F3N6O and a molecular weight of 432.45 g/mol. Its IUPAC name is 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
PubChem CID171334664
Molecular FormulaC21H23F3N6O
Molecular Weight432.45 g/mol
Exact Mass432.19
IUPAC Name4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
SMILESCc1nc(N2CCOCC2)cc(N2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)n1
InChIInChI=1S/C21H23F3N6O/c1-15-26-19(13-20(27-15)30-8-10-31-11-9-30)29-6-4-28(5-7-29)17-3-2-16(14-25)18(12-17)21(22,23)24/h2-3,12-13H,4-11H2,1H3
InChIKeyWVSWLVBSRXXBEQ-UHFFFAOYSA-N
XLogP2.84
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.45
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-fluoro-4-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]benzonitrile
CID 171690574
4-(azepan-1-yl)-2-(trifluoromethyl)benzonitrile
CID 43320619
4-piperazin-1-yl-2-(trifluoromethyl)benzonitrile;hydrochloride
CID 11403582
2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]quinoline-4-carbonitrile
CID 146074701
4-[6-[4-(2,6-dimethylpyrimidin-4-yl)piperazin-1-yl]-2-methylpyrimidin-4-yl]morpholine
CID 146078312
4-thiomorpholin-4-yl-2-(trifluoromethyl)benzonitrile
CID 43138542
4,6-dimethyl-2-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]pyridine-3-carbonitrile
CID 166601275
4-(1-oxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 60584985
4-(4-hydroxy-4-methylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 80702838
4-(3-ethylmorpholin-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43613334
4-[4-[[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554289
4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(trifluoromethyl)benzonitrile
CID 43581814

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile (CID 171334664) is 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is Cc1nc(N2CCOCC2)cc(N2CCN(c3ccc(C#N)c(C(F)(F)F)c3)CC2)n1.
What is the InChIKey of 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
The InChIKey is WVSWLVBSRXXBEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3N6O/c1-15-26-19(13-20(27-15)30-8-10-31-11-9-30)29-6-4-28(5-7-29)17-3-2-16(14-25)18(12-17)21(22,23)24/h2-3,12-13H,4-11H2,1H3.
What are the key properties of 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile?
4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile has a molecular weight of 432.45 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 171334664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).