[3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate

C18H11Cl2F3N5O7P — CID 129260662

About [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate

[3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate (PubChem CID 129260662) has the molecular formula C18H11Cl2F3N5O7P and a molecular weight of 568.19 g/mol. Its IUPAC name is [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate
• PubChem CID: 129260662
• Molecular Formula: C18H11Cl2F3N5O7P
• Molecular Weight: 568.19 g/mol
• Exact Mass: 566.97
• IUPAC Name: [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate
• SMILES: N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(Cl)nn(COP(=O)(O)O)c3=O)c2=O)c1
• InChI: InChI=1S/C18H11Cl2F3N5O7P/c19-11-1-9(5-24)2-12(4-11)35-14-15(18(21,22)23)25-7-27(17(14)30)6-10-3-13(20)26-28(16(10)29)8-34-36(31,32)33/h1-4,7H,6,8H2,(H2,31,32,33)
• InChIKey: VKLRXEPWKQDYCQ-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 169.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.19
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate (CID 129260662) is [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)ncn(Cc3cc(Cl)nn(COP(=O)(O)O)c3=O)c2=O)c1.

What is the InChIKey of [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate?

The InChIKey is VKLRXEPWKQDYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3N5O7P/c19-11-1-9(5-24)2-12(4-11)35-14-15(18(21,22)23)25-7-27(17(14)30)6-10-3-13(20)26-28(16(10)29)8-34-36(31,32)33/h1-4,7H,6,8H2,(H2,31,32,33).

What are the key properties of [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate?

[3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate has a molecular weight of 568.19 g/mol, XLogP of 2.90, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-chloro-5-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)pyrimidin-1-yl]methyl]-6-oxopyridazin-1-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 129260662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).