5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline

C34H28N8O4 — CID 135625450

About 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline

5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline (PubChem CID 135625450) has the molecular formula C34H28N8O4 and a molecular weight of 612.65 g/mol. Its IUPAC name is 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline.

Molecular Properties

• Compound Name: 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline
• PubChem CID: 135625450
• Molecular Formula: C34H28N8O4
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.22
• IUPAC Name: 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline
• SMILES: C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)nc1.c1ccc2ncncc2c1
• InChI: InChI=1S/C26H22N6O4.C8H6N2/c1-3-11-31(16-19-7-9-23-22(13-19)25(33)30-17(2)29-23)21-8-10-24(27-15-21)26(34)28-14-18-5-4-6-20(12-18)32(35)36;1-2-4-8-7(3-1)5-9-6-10-8/h1,4-10,12-13,15H,11,14,16H2,2H3,(H,28,34)(H,29,30,33);1-6H
• InChIKey: YXDYYXYSSJDOQD-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 159.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline?

The IUPAC name of 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline (CID 135625450) is 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline.

What is the SMILES notation for 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline?

The canonical SMILES for 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline is C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)nc1.c1ccc2ncncc2c1.

What is the InChIKey of 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline?

The InChIKey is YXDYYXYSSJDOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4.C8H6N2/c1-3-11-31(16-19-7-9-23-22(13-19)25(33)30-17(2)29-23)21-8-10-24(27-15-21)26(34)28-14-18-5-4-6-20(12-18)32(35)36;1-2-4-8-7(3-1)5-9-6-10-8/h1,4-10,12-13,15H,11,14,16H2,2H3,(H,28,34)(H,29,30,33);1-6H.

What are the key properties of 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline?

5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline has a molecular weight of 612.65 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-N-[(3-nitrophenyl)methyl]pyridine-2-carboxamide;quinazoline is sourced from PubChem (CID 135625450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).