2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide

C29H34N8O3 — CID 142506241

About 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide

2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide (PubChem CID 142506241) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide.

Molecular Properties

• Compound Name: 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide
• PubChem CID: 142506241
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide
• SMILES: CCCc1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1.Cc1nc(N)nc(N)c1C#N
• InChI: InChI=1S/C23H27N3O3.C6H7N5/c1-2-10-20-24-19-15-9-12-17(11-5-3-8-16-21(27)25-29)22(19)23(28)26(20)18-13-6-4-7-14-18;1-3-4(2-7)5(8)11-6(9)10-3/h4,6-7,9,12-15,29H,2-3,5,8,10-11,16H2,1H3,(H,25,27);1H3,(H4,8,9,10,11)
• InChIKey: QOYYADAHUMWANA-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 185.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide?

The IUPAC name of 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide (CID 142506241) is 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide.

What is the SMILES notation for 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide?

The canonical SMILES for 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide is CCCc1nc2cccc(CCCCCC(=O)NO)c2c(=O)n1-c1ccccc1.Cc1nc(N)nc(N)c1C#N.

What is the InChIKey of 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide?

The InChIKey is QOYYADAHUMWANA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3.C6H7N5/c1-2-10-20-24-19-15-9-12-17(11-5-3-8-16-21(27)25-29)22(19)23(28)26(20)18-13-6-4-7-14-18;1-3-4(2-7)5(8)11-6(9)10-3/h4,6-7,9,12-15,29H,2-3,5,8,10-11,16H2,1H3,(H,25,27);1H3,(H4,8,9,10,11).

What are the key properties of 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide?

2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide has a molecular weight of 542.64 g/mol, XLogP of 3.77, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diamino-6-methylpyrimidine-5-carbonitrile;N-hydroxy-6-(4-oxo-3-phenyl-2-propylquinazolin-5-yl)hexanamide is sourced from PubChem (CID 142506241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).