4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide

C26H25N5O5 — CID 135994947

About 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide

4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide (PubChem CID 135994947) has the molecular formula C26H25N5O5 and a molecular weight of 487.52 g/mol. Its IUPAC name is 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide.

Molecular Properties

• Compound Name: 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide
• PubChem CID: 135994947
• Molecular Formula: C26H25N5O5
• Molecular Weight: 487.52 g/mol
• Exact Mass: 487.19
• IUPAC Name: 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide
• SMILES: Cc1nc2ccc(CN(CCO)c3ccc(C(=O)NCc4cccc([N+](=O)[O-])c4)cc3)cc2c(=O)[nH]1
• InChI: InChI=1S/C26H25N5O5/c1-17-28-24-10-5-19(14-23(24)26(34)29-17)16-30(11-12-32)21-8-6-20(7-9-21)25(33)27-15-18-3-2-4-22(13-18)31(35)36/h2-10,13-14,32H,11-12,15-16H2,1H3,(H,27,33)(H,28,29,34)
• InChIKey: DHDFIWAJHYQJSQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 141.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.52
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide?

The IUPAC name of 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide (CID 135994947) is 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide.

What is the SMILES notation for 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide?

The canonical SMILES for 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide is Cc1nc2ccc(CN(CCO)c3ccc(C(=O)NCc4cccc([N+](=O)[O-])c4)cc3)cc2c(=O)[nH]1.

What is the InChIKey of 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide?

The InChIKey is DHDFIWAJHYQJSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O5/c1-17-28-24-10-5-19(14-23(24)26(34)29-17)16-30(11-12-32)21-8-6-20(7-9-21)25(33)27-15-18-3-2-4-22(13-18)31(35)36/h2-10,13-14,32H,11-12,15-16H2,1H3,(H,27,33)(H,28,29,34).

What are the key properties of 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide?

4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide has a molecular weight of 487.52 g/mol, XLogP of 3.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-hydroxyethyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]-N-[(3-nitrophenyl)methyl]benzamide is sourced from PubChem (CID 135994947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).