[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate

C24H15ClF4N5O7P — CID 136983571

About [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate

[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate (PubChem CID 136983571) has the molecular formula C24H15ClF4N5O7P and a molecular weight of 627.83 g/mol. Its IUPAC name is [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate
• PubChem CID: 136983571
• Molecular Formula: C24H15ClF4N5O7P
• Molecular Weight: 627.83 g/mol
• Exact Mass: 627.03
• IUPAC Name: [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate
• SMILES: N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)nc(Cc3n[nH]c(=O)c(-c4ccc(F)cc4)c3COP(=O)(O)O)[nH]c2=O)c1
• InChI: InChI=1S/C24H15ClF4N5O7P/c25-13-5-11(9-30)6-15(7-13)41-20-21(24(27,28)29)31-18(32-23(20)36)8-17-16(10-40-42(37,38)39)19(22(35)34-33-17)12-1-3-14(26)4-2-12/h1-7H,8,10H2,(H,34,35)(H,31,32,36)(H2,37,38,39)
• InChIKey: YLBDMOZHKGRFJX-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 191.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	627.83
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate?

The IUPAC name of [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate (CID 136983571) is [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate.

What is the SMILES notation for [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate?

The canonical SMILES for [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate is N#Cc1cc(Cl)cc(Oc2c(C(F)(F)F)nc(Cc3n[nH]c(=O)c(-c4ccc(F)cc4)c3COP(=O)(O)O)[nH]c2=O)c1.

What is the InChIKey of [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate?

The InChIKey is YLBDMOZHKGRFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15ClF4N5O7P/c25-13-5-11(9-30)6-15(7-13)41-20-21(24(27,28)29)31-18(32-23(20)36)8-17-16(10-40-42(37,38)39)19(22(35)34-33-17)12-1-3-14(26)4-2-12/h1-7H,8,10H2,(H,34,35)(H,31,32,36)(H2,37,38,39).

What are the key properties of [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate?

[3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate has a molecular weight of 627.83 g/mol, XLogP of 4.20, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[5-(3-chloro-5-cyanophenoxy)-6-oxo-4-(trifluoromethyl)-1H-pyrimidin-2-yl]methyl]-5-(4-fluorophenyl)-6-oxo-1H-pyridazin-4-yl]methyl dihydrogen phosphate is sourced from PubChem (CID 136983571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).