N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide

C29H38N3O7P — CID 56969761

About N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide

N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide (PubChem CID 56969761) has the molecular formula C29H38N3O7P and a molecular weight of 571.61 g/mol. Its IUPAC name is N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
• PubChem CID: 56969761
• Molecular Formula: C29H38N3O7P
• Molecular Weight: 571.61 g/mol
• Exact Mass: 571.24
• IUPAC Name: N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide
• SMILES: CCCCOP(=O)(OCCCC)C(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)c1ccc(C)cc1
• InChI: InChI=1S/C29H38N3O7P/c1-6-8-18-37-40(34,38-19-9-7-2)28(22-16-14-21(3)15-17-22)32-27(33)23-12-10-11-13-24(23)39-29-30-25(35-4)20-26(31-29)36-5/h10-17,20,28H,6-9,18-19H2,1-5H3,(H,32,33)
• InChIKey: QOGMBKGTNWVYTG-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 118.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.61
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?

The IUPAC name of N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide (CID 56969761) is N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide.

What is the SMILES notation for N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?

The canonical SMILES for N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide is CCCCOP(=O)(OCCCC)C(NC(=O)c1ccccc1Oc1nc(OC)cc(OC)n1)c1ccc(C)cc1.

What is the InChIKey of N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?

The InChIKey is QOGMBKGTNWVYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N3O7P/c1-6-8-18-37-40(34,38-19-9-7-2)28(22-16-14-21(3)15-17-22)32-27(33)23-12-10-11-13-24(23)39-29-30-25(35-4)20-26(31-29)36-5/h10-17,20,28H,6-9,18-19H2,1-5H3,(H,32,33).

What are the key properties of N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide?

N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide has a molecular weight of 571.61 g/mol, XLogP of 6.85, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[dibutoxyphosphoryl-(4-methylphenyl)methyl]-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzamide is sourced from PubChem (CID 56969761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).