6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine

C18H13ClN6O3S — CID 22532048

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

6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 22532048) has the molecular formula C18H13ClN6O3S and a molecular weight of 428.86 g/mol. Its IUPAC name is 6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 22532048
• Molecular Formula: C18H13ClN6O3S
• Molecular Weight: 428.86 g/mol
• Exact Mass: 428.05
• IUPAC Name: 6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine
• SMILES: COc1ccc2nc(Nc3ncnc(Nc4ccccc4Cl)c3[N+](=O)[O-])sc2c1
• InChI: InChI=1S/C18H13ClN6O3S/c1-28-10-6-7-13-14(8-10)29-18(23-13)24-17-15(25(26)27)16(20-9-21-17)22-12-5-3-2-4-11(12)19/h2-9H,1H3,(H2,20,21,22,23,24)
• InChIKey: GPCZAPZHCMKIKQ-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 115.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	428.86
LogP ≤ 5	5.14
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'}

Frequently Asked Questions

What is the IUPAC name of 6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine (CID 22532048) is 6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine.

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

The canonical SMILES for 6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is COc1ccc2nc(Nc3ncnc(Nc4ccccc4Cl)c3[N+](=O)[O-])sc2c1.

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

The InChIKey is GPCZAPZHCMKIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN6O3S/c1-28-10-6-7-13-14(8-10)29-18(23-13)24-17-15(25(26)27)16(20-9-21-17)22-12-5-3-2-4-11(12)19/h2-9H,1H3,(H2,20,21,22,23,24).

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

6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 428.86 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-chlorophenyl)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 22532048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).