3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

C18H21F3N4O2 — CID 155284628

IUPAC3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NCC2COCCN2C)nn1
InChIInChI=1S/C18H21F3N4O2/c1-11-7-12(18(19,20)21)8-15(26)17(11)14-3-4-16(24-23-14)22-9-13-10-27-6-5-25(13)2/h3-4,7-8,13,26H,5-6,9-10H2,1-2H3,(H,22,24)
InChIKeyVKJMITOQJIHETF-UHFFFAOYSA-N
MW382.39 g/mol
LogP2.92
Rot. Bonds4

About 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284628) has the molecular formula C18H21F3N4O2 and a molecular weight of 382.39 g/mol. Its IUPAC name is 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284628
Molecular FormulaC18H21F3N4O2
Molecular Weight382.39 g/mol
Exact Mass382.16
IUPAC Name3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(NCC2COCCN2C)nn1
InChIInChI=1S/C18H21F3N4O2/c1-11-7-12(18(19,20)21)8-15(26)17(11)14-3-4-16(24-23-14)22-9-13-10-27-6-5-25(13)2/h3-4,7-8,13,26H,5-6,9-10H2,1-2H3,(H,22,24)
InChIKeyVKJMITOQJIHETF-UHFFFAOYSA-N
XLogP2.92
TPSA70.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.39
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284628) is 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(NCC2COCCN2C)nn1.
What is the InChIKey of 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is VKJMITOQJIHETF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O2/c1-11-7-12(18(19,20)21)8-15(26)17(11)14-3-4-16(24-23-14)22-9-13-10-27-6-5-25(13)2/h3-4,7-8,13,26H,5-6,9-10H2,1-2H3,(H,22,24).
What are the key properties of 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 382.39 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-[(4-methylmorpholin-3-yl)methylamino]pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).