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

C21H20N6O3S — CID 23477797

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

4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (PubChem CID 23477797) has the molecular formula C21H20N6O3S and a molecular weight of 436.50 g/mol. Its IUPAC name is 4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
• PubChem CID: 23477797
• Molecular Formula: C21H20N6O3S
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.13
• IUPAC Name: 4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
• SMILES: CCN(c1cccc(C)c1)c1ncnc(Nc2nc3ccc(OC)cc3s2)c1[N+](=O)[O-]
• InChI: InChI=1S/C21H20N6O3S/c1-4-26(14-7-5-6-13(2)10-14)20-18(27(28)29)19(22-12-23-20)25-21-24-16-9-8-15(30-3)11-17(16)31-21/h5-12H,4H2,1-3H3,(H,22,23,24,25)
• InChIKey: AIFQKTDDCAKGOP-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 106.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.50
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
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 4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine?

The IUPAC name of 4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine (CID 23477797) is 4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine.

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

The canonical SMILES for 4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is CCN(c1cccc(C)c1)c1ncnc(Nc2nc3ccc(OC)cc3s2)c1[N+](=O)[O-].

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

The InChIKey is AIFQKTDDCAKGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O3S/c1-4-26(14-7-5-6-13(2)10-14)20-18(27(28)29)19(22-12-23-20)25-21-24-16-9-8-15(30-3)11-17(16)31-21/h5-12H,4H2,1-3H3,(H,22,23,24,25).

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

4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 436.50 g/mol, XLogP of 5.21, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-ethyl-6-N-(6-methoxy-1,3-benzothiazol-2-yl)-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 23477797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).