methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate

C20H16N6O5S — CID 22533716

About methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate

methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (PubChem CID 22533716) has the molecular formula C20H16N6O5S and a molecular weight of 452.45 g/mol. Its IUPAC name is methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
• PubChem CID: 22533716
• Molecular Formula: C20H16N6O5S
• Molecular Weight: 452.45 g/mol
• Exact Mass: 452.09
• IUPAC Name: methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate
• SMILES: COC(=O)c1ccc(Nc2ncnc(Nc3nc4ccc(OC)cc4s3)c2[N+](=O)[O-])cc1
• InChI: InChI=1S/C20H16N6O5S/c1-30-13-7-8-14-15(9-13)32-20(24-14)25-18-16(26(28)29)17(21-10-22-18)23-12-5-3-11(4-6-12)19(27)31-2/h3-10H,1-2H3,(H2,21,22,23,24,25)
• InChIKey: KGONTXZOTDDVDI-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 141.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.45
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?

The IUPAC name of methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate (CID 22533716) is methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate.

What is the SMILES notation for methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?

The canonical SMILES for methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is COC(=O)c1ccc(Nc2ncnc(Nc3nc4ccc(OC)cc4s3)c2[N+](=O)[O-])cc1.

What is the InChIKey of methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?

The InChIKey is KGONTXZOTDDVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O5S/c1-30-13-7-8-14-15(9-13)32-20(24-14)25-18-16(26(28)29)17(21-10-22-18)23-12-5-3-11(4-6-12)19(27)31-2/h3-10H,1-2H3,(H2,21,22,23,24,25).

What are the key properties of methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate?

methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate has a molecular weight of 452.45 g/mol, XLogP of 4.28, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[6-[(6-methoxy-1,3-benzothiazol-2-yl)amino]-5-nitropyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 22533716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).