N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

C28H35N4O5P — CID 135755293

About N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide

N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (PubChem CID 135755293) has the molecular formula C28H35N4O5P and a molecular weight of 538.59 g/mol. Its IUPAC name is N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

Molecular Properties

• Compound Name: N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
• PubChem CID: 135755293
• Molecular Formula: C28H35N4O5P
• Molecular Weight: 538.59 g/mol
• Exact Mass: 538.23
• IUPAC Name: N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(C(C)C)P(=O)(OCC)OCC)cc1
• InChI: InChI=1S/C28H35N4O5P/c1-7-16-32(18-21-10-15-25-24(17-21)27(34)30-20(6)29-25)23-13-11-22(12-14-23)26(33)31-28(19(4)5)38(35,36-8-2)37-9-3/h1,10-15,17,19,28H,8-9,16,18H2,2-6H3,(H,31,33)(H,29,30,34)
• InChIKey: JIKFVPVPJCJFOX-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 113.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.59
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?

The IUPAC name of N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide (CID 135755293) is N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide.

What is the SMILES notation for N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?

The canonical SMILES for N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NC(C(C)C)P(=O)(OCC)OCC)cc1.

What is the InChIKey of N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?

The InChIKey is JIKFVPVPJCJFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N4O5P/c1-7-16-32(18-21-10-15-25-24(17-21)27(34)30-20(6)29-25)23-13-11-22(12-14-23)26(33)31-28(19(4)5)38(35,36-8-2)37-9-3/h1,10-15,17,19,28H,8-9,16,18H2,2-6H3,(H,31,33)(H,29,30,34).

What are the key properties of N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide?

N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide has a molecular weight of 538.59 g/mol, XLogP of 4.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-diethoxyphosphoryl-2-methylpropyl)-4-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]benzamide is sourced from PubChem (CID 135755293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).