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

C22H16N6O2S — CID 22527544

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

4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (PubChem CID 22527544) has the molecular formula C22H16N6O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
• PubChem CID: 22527544
• Molecular Formula: C22H16N6O2S
• Molecular Weight: 428.48 g/mol
• Exact Mass: 428.11
• IUPAC Name: 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine
• SMILES: Cc1cccc2sc(Nc3ncnc(Nc4cccc5ccccc45)c3[N+](=O)[O-])nc12
• InChI: InChI=1S/C22H16N6O2S/c1-13-6-4-11-17-18(13)26-22(31-17)27-21-19(28(29)30)20(23-12-24-21)25-16-10-5-8-14-7-2-3-9-15(14)16/h2-12H,1H3,(H2,23,24,25,26,27)
• InChIKey: QYTHVTJVDTUCLW-UHFFFAOYSA-N
• XLogP: 5.94
• 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	428.48
LogP ≤ 5	5.94
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-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine (CID 22527544) is 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine.

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

The canonical SMILES for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is Cc1cccc2sc(Nc3ncnc(Nc4cccc5ccccc45)c3[N+](=O)[O-])nc12.

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

The InChIKey is QYTHVTJVDTUCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2S/c1-13-6-4-11-17-18(13)26-22(31-17)27-21-19(28(29)30)20(23-12-24-21)25-16-10-5-8-14-7-2-3-9-15(14)16/h2-12H,1H3,(H2,23,24,25,26,27).

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

4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine has a molecular weight of 428.48 g/mol, XLogP of 5.94, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-methyl-1,3-benzothiazol-2-yl)-6-N-naphthalen-1-yl-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22527544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).