3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol

C16H12F3N5O — CID 155284538

IUPAC3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cncnc2)nn1
InChIInChI=1S/C16H12F3N5O/c1-9-4-10(16(17,18)19)5-13(25)15(9)12-2-3-14(24-23-12)22-11-6-20-8-21-7-11/h2-8,25H,1H3,(H,22,24)
InChIKeyQTGZVQJHMCFCHW-UHFFFAOYSA-N
MW347.30 g/mol
LogP3.71
Rot. Bonds3

About 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol

3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol (PubChem CID 155284538) has the molecular formula C16H12F3N5O and a molecular weight of 347.30 g/mol. Its IUPAC name is 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
PubChem CID155284538
Molecular FormulaC16H12F3N5O
Molecular Weight347.30 g/mol
Exact Mass347.10
IUPAC Name3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol
SMILESCc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cncnc2)nn1
InChIInChI=1S/C16H12F3N5O/c1-9-4-10(16(17,18)19)5-13(25)15(9)12-2-3-14(24-23-12)22-11-6-20-8-21-7-11/h2-8,25H,1H3,(H,22,24)
InChIKeyQTGZVQJHMCFCHW-UHFFFAOYSA-N
XLogP3.71
TPSA83.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.30
LogP ≤ 53.71
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-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol (CID 155284538) is 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol is Cc1cc(C(F)(F)F)cc(O)c1-c1ccc(Nc2cncnc2)nn1.
What is the InChIKey of 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
The InChIKey is QTGZVQJHMCFCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3N5O/c1-9-4-10(16(17,18)19)5-13(25)15(9)12-2-3-14(24-23-12)22-11-6-20-8-21-7-11/h2-8,25H,1H3,(H,22,24).
What are the key properties of 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol?
3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol has a molecular weight of 347.30 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[6-(pyrimidin-5-ylamino)pyridazin-3-yl]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 155284538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).