4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C22H24N6O2S — CID 22525762

About 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22525762) has the molecular formula C22H24N6O2S and a molecular weight of 436.54 g/mol. Its IUPAC name is 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 22525762
• Molecular Formula: C22H24N6O2S
• Molecular Weight: 436.54 g/mol
• Exact Mass: 436.17
• IUPAC Name: 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
• SMILES: Cc1ccc2nc(Nc3ncnc(NC45CC6CC(CC(C6)C4)C5)c3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C22H24N6O2S/c1-12-2-3-16-17(4-12)31-21(25-16)26-19-18(28(29)30)20(24-11-23-19)27-22-8-13-5-14(9-22)7-15(6-13)10-22/h2-4,11,13-15H,5-10H2,1H3,(H2,23,24,25,26,27)
• InChIKey: HNBQMWSFQMUFDA-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 105.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.54
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22525762) is 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is Cc1ccc2nc(Nc3ncnc(NC45CC6CC(CC(C6)C4)C5)c3[N+](=O)[O-])sc2c1.

What is the InChIKey of 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

The InChIKey is HNBQMWSFQMUFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2S/c1-12-2-3-16-17(4-12)31-21(25-16)26-19-18(28(29)30)20(24-11-23-19)27-22-8-13-5-14(9-22)7-15(6-13)10-22/h2-4,11,13-15H,5-10H2,1H3,(H2,23,24,25,26,27).

What are the key properties of 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 436.54 g/mol, XLogP of 5.43, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(1-adamantyl)-6-N-(6-methyl-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22525762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).