6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

C21H27F3N6O — CID 117084842

IUPAC6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2cccc(C(F)(F)F)c2)cc(N2CCC(N3CCOCC3)CC2)n1
InChIInChI=1S/C21H27F3N6O/c22-21(23,24)16-3-1-2-15(12-16)14-26-18-13-19(28-20(25)27-18)30-6-4-17(5-7-30)29-8-10-31-11-9-29/h1-3,12-13,17H,4-11,14H2,(H3,25,26,27,28)
InChIKeySLMXQFZEDFDOAQ-UHFFFAOYSA-N
MW436.48 g/mol
LogP2.99
Rot. Bonds5

About 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine

6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (PubChem CID 117084842) has the molecular formula C21H27F3N6O and a molecular weight of 436.48 g/mol. Its IUPAC name is 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
PubChem CID117084842
Molecular FormulaC21H27F3N6O
Molecular Weight436.48 g/mol
Exact Mass436.22
IUPAC Name6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine
SMILESNc1nc(NCc2cccc(C(F)(F)F)c2)cc(N2CCC(N3CCOCC3)CC2)n1
InChIInChI=1S/C21H27F3N6O/c22-21(23,24)16-3-1-2-15(12-16)14-26-18-13-19(28-20(25)27-18)30-6-4-17(5-7-30)29-8-10-31-11-9-29/h1-3,12-13,17H,4-11,14H2,(H3,25,26,27,28)
InChIKeySLMXQFZEDFDOAQ-UHFFFAOYSA-N
XLogP2.99
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The IUPAC name of 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine (CID 117084842) is 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is Nc1nc(NCc2cccc(C(F)(F)F)c2)cc(N2CCC(N3CCOCC3)CC2)n1.
What is the InChIKey of 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
The InChIKey is SLMXQFZEDFDOAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O/c22-21(23,24)16-3-1-2-15(12-16)14-26-18-13-19(28-20(25)27-18)30-6-4-17(5-7-30)29-8-10-31-11-9-29/h1-3,12-13,17H,4-11,14H2,(H3,25,26,27,28).
What are the key properties of 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine?
6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine has a molecular weight of 436.48 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-morpholin-4-ylpiperidin-1-yl)-4-N-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 117084842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).