hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium

C23H19N5O5P+ — CID 71537024

About hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium

hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium (PubChem CID 71537024) has the molecular formula C23H19N5O5P+ and a molecular weight of 476.41 g/mol. Its IUPAC name is hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium.

Molecular Properties

• Compound Name: hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium
• PubChem CID: 71537024
• Molecular Formula: C23H19N5O5P+
• Molecular Weight: 476.41 g/mol
• Exact Mass: 476.11
• IUPAC Name: hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium
• SMILES: COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc([P+](=O)O)cc2)cc1
• InChI: InChI=1S/C23H18N5O5P/c1-33-16-8-4-14(5-9-16)20(15-6-10-17(11-7-15)34(31)32)26-22(29)18-13-24-21(27-23(18)30)19-3-2-12-25-28-19/h2-13,20H,1H3,(H2-,24,26,27,29,30,31,32)/p+1
• InChIKey: DGMWLDKIHGTIOT-UHFFFAOYSA-O
• XLogP: 2.11
• TPSA: 147.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.41
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium?

The IUPAC name of hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium (CID 71537024) is hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium.

What is the SMILES notation for hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium?

The canonical SMILES for hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium is COc1ccc(C(NC(=O)c2cnc(-c3cccnn3)[nH]c2=O)c2ccc([P+](=O)O)cc2)cc1.

What is the InChIKey of hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium?

The InChIKey is DGMWLDKIHGTIOT-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N5O5P/c1-33-16-8-4-14(5-9-16)20(15-6-10-17(11-7-15)34(31)32)26-22(29)18-13-24-21(27-23(18)30)19-3-2-12-25-28-19/h2-13,20H,1H3,(H2-,24,26,27,29,30,31,32)/p+1.

What are the key properties of hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium?

hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium has a molecular weight of 476.41 g/mol, XLogP of 2.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for hydroxy-[4-[(4-methoxyphenyl)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]-oxophosphanium is sourced from PubChem (CID 71537024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).