4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

C24H18N8O3S — CID 22529067

About 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine

4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (PubChem CID 22529067) has the molecular formula C24H18N8O3S and a molecular weight of 498.53 g/mol. Its IUPAC name is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
• PubChem CID: 22529067
• Molecular Formula: C24H18N8O3S
• Molecular Weight: 498.53 g/mol
• Exact Mass: 498.12
• IUPAC Name: 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine
• SMILES: COc1ccc2nc(Nc3ncnc(Nc4ccc(/N=N/c5ccccc5)cc4)c3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C24H18N8O3S/c1-35-18-11-12-19-20(13-18)36-24(28-19)29-23-21(32(33)34)22(25-14-26-23)27-15-7-9-17(10-8-15)31-30-16-5-3-2-4-6-16/h2-14H,1H3,(H2,25,26,27,28,29)/b31-30+
• InChIKey: JZSGPPBCWNTWBR-NVQSTNCTSA-N
• XLogP: 6.91
• TPSA: 139.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	498.53
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'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-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?

The IUPAC name of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine (CID 22529067) is 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine.

What is the SMILES notation for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?

The canonical SMILES for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is COc1ccc2nc(Nc3ncnc(Nc4ccc(/N=N/c5ccccc5)cc4)c3[N+](=O)[O-])sc2c1.

What is the InChIKey of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?

The InChIKey is JZSGPPBCWNTWBR-NVQSTNCTSA-N. The full InChI is InChI=1S/C24H18N8O3S/c1-35-18-11-12-19-20(13-18)36-24(28-19)29-23-21(32(33)34)22(25-14-26-23)27-15-7-9-17(10-8-15)31-30-16-5-3-2-4-6-16/h2-14H,1H3,(H2,25,26,27,28,29)/b31-30+.

What are the key properties of 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine?

4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine has a molecular weight of 498.53 g/mol, XLogP of 6.91, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitro-6-N-(4-phenyldiazenylphenyl)pyrimidine-4,6-diamine is sourced from PubChem (CID 22529067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).