3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

C17H9BrF3N5O3 — CID 130421955

About 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile

3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (PubChem CID 130421955) has the molecular formula C17H9BrF3N5O3 and a molecular weight of 468.19 g/mol. Its IUPAC name is 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

Molecular Properties

• Compound Name: 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• PubChem CID: 130421955
• Molecular Formula: C17H9BrF3N5O3
• Molecular Weight: 468.19 g/mol
• Exact Mass: 466.98
• IUPAC Name: 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile
• SMILES: N#Cc1cccc(Oc2c(C(F)(F)F)ncn(Cc3cc(Br)n[nH]c3=O)c2=O)c1
• InChI: InChI=1S/C17H9BrF3N5O3/c18-12-5-10(15(27)25-24-12)7-26-8-23-14(17(19,20)21)13(16(26)28)29-11-3-1-2-9(4-11)6-22/h1-5,8H,7H2,(H,25,27)
• InChIKey: HCZSKUZMSRCQBB-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 113.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.19
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The IUPAC name of 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile (CID 130421955) is 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile.

What is the SMILES notation for 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The canonical SMILES for 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is N#Cc1cccc(Oc2c(C(F)(F)F)ncn(Cc3cc(Br)n[nH]c3=O)c2=O)c1.

What is the InChIKey of 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

The InChIKey is HCZSKUZMSRCQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9BrF3N5O3/c18-12-5-10(15(27)25-24-12)7-26-8-23-14(17(19,20)21)13(16(26)28)29-11-3-1-2-9(4-11)6-22/h1-5,8H,7H2,(H,25,27).

What are the key properties of 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile?

3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile has a molecular weight of 468.19 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(3-bromo-6-oxo-1H-pyridazin-5-yl)methyl]-6-oxo-4-(trifluoromethyl)pyrimidin-5-yl]oxybenzonitrile is sourced from PubChem (CID 130421955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).