4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

C21H21F3N6O — CID 1124705

IUPAC4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)16-7-4-8-17(13-16)26-19-27-18(25-14-15-5-2-1-3-6-15)28-20(29-19)30-9-11-31-12-10-30/h1-8,13H,9-12,14H2,(H2,25,26,27,28,29)
InChIKeyXNJZWNQBRDBTNN-UHFFFAOYSA-N
MW430.43 g/mol
LogP4.08
Rot. Bonds6

About 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine

4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (PubChem CID 1124705) has the molecular formula C21H21F3N6O and a molecular weight of 430.43 g/mol. Its IUPAC name is 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
PubChem CID1124705
Molecular FormulaC21H21F3N6O
Molecular Weight430.43 g/mol
Exact Mass430.17
IUPAC Name4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine
SMILESFC(F)(F)c1cccc(Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1
InChIInChI=1S/C21H21F3N6O/c22-21(23,24)16-7-4-8-17(13-16)26-19-27-18(25-14-15-5-2-1-3-6-15)28-20(29-19)30-9-11-31-12-10-30/h1-8,13H,9-12,14H2,(H2,25,26,27,28,29)
InChIKeyXNJZWNQBRDBTNN-UHFFFAOYSA-N
XLogP4.08
TPSA75.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.43
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine (CID 1124705) is 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)c1cccc(Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)c1.
What is the InChIKey of 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
The InChIKey is XNJZWNQBRDBTNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O/c22-21(23,24)16-7-4-8-17(13-16)26-19-27-18(25-14-15-5-2-1-3-6-15)28-20(29-19)30-9-11-31-12-10-30/h1-8,13H,9-12,14H2,(H2,25,26,27,28,29).
What are the key properties of 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine?
4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 430.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-6-morpholin-4-yl-2-N-[3-(trifluoromethyl)phenyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 1124705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).