3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one

C19H19F3N6O — CID 133367453

About 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one

3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one (PubChem CID 133367453) has the molecular formula C19H19F3N6O and a molecular weight of 404.40 g/mol. Its IUPAC name is 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one
• PubChem CID: 133367453
• Molecular Formula: C19H19F3N6O
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.16
• IUPAC Name: 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one
• SMILES: CCc1n[nH]c(=O)c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1CC
• InChI: InChI=1S/C19H19F3N6O/c1-3-12-13(18(29)28-27-14(12)4-2)10-24-16-8-15(19(20,21)22)25-17(26-16)11-6-5-7-23-9-11/h5-9H,3-4,10H2,1-2H3,(H,28,29)(H,24,25,26)
• InChIKey: NUZIEYKIPGMEPP-UHFFFAOYSA-N
• XLogP: 3.38
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.40
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one?

The IUPAC name of 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one (CID 133367453) is 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one.

What is the SMILES notation for 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one?

The canonical SMILES for 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one is CCc1n[nH]c(=O)c(CNc2cc(C(F)(F)F)nc(-c3cccnc3)n2)c1CC.

What is the InChIKey of 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one?

The InChIKey is NUZIEYKIPGMEPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F3N6O/c1-3-12-13(18(29)28-27-14(12)4-2)10-24-16-8-15(19(20,21)22)25-17(26-16)11-6-5-7-23-9-11/h5-9H,3-4,10H2,1-2H3,(H,28,29)(H,24,25,26).

What are the key properties of 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one?

3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one has a molecular weight of 404.40 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-diethyl-5-[[[2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-1H-pyridazin-6-one is sourced from PubChem (CID 133367453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).