[3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate

C18H12Cl2F2N5O7P — CID 118418123

About [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate

[3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate (PubChem CID 118418123) has the molecular formula C18H12Cl2F2N5O7P and a molecular weight of 550.20 g/mol. Its IUPAC name is [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate
• PubChem CID: 118418123
• Molecular Formula: C18H12Cl2F2N5O7P
• Molecular Weight: 550.20 g/mol
• Exact Mass: 548.98
• IUPAC Name: [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate
• SMILES: N#Cc1cc(Cl)cc(Oc2c(C(F)F)ncn(Cc3c(COP(=O)(O)O)c(Cl)n[nH]c3=O)c2=O)c1
• InChI: InChI=1S/C18H12Cl2F2N5O7P/c19-9-1-8(4-23)2-10(3-9)34-14-13(16(21)22)24-7-27(18(14)29)5-11-12(6-33-35(30,31)32)15(20)25-26-17(11)28/h1-3,7,16H,5-6H2,(H,26,28)(H2,30,31,32)
• InChIKey: SQZFWTUGBRRQNZ-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 180.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.20
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate (CID 118418123) is [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate is N#Cc1cc(Cl)cc(Oc2c(C(F)F)ncn(Cc3c(COP(=O)(O)O)c(Cl)n[nH]c3=O)c2=O)c1.

What is the InChIKey of [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate?

The InChIKey is SQZFWTUGBRRQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2F2N5O7P/c19-9-1-8(4-23)2-10(3-9)34-14-13(16(21)22)24-7-27(18(14)29)5-11-12(6-33-35(30,31)32)15(20)25-26-17(11)28/h1-3,7,16H,5-6H2,(H,26,28)(H2,30,31,32).

What are the key properties of [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate?

[3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate has a molecular weight of 550.20 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-4-(difluoromethyl)-6-oxopyrimidin-1-yl]methyl]-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 118418123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).