2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate

C100H76ClF4N31O17 — CID 162114739

About 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate

2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate (PubChem CID 162114739) has the molecular formula C100H76ClF4N31O17 and a molecular weight of 2095.35 g/mol. Its IUPAC name is 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate.

Molecular Properties

• Compound Name: 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate
• PubChem CID: 162114739
• Molecular Formula: C100H76ClF4N31O17
• Molecular Weight: 2095.35 g/mol
• Exact Mass: 2093.57
• IUPAC Name: 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate
• SMILES: COC(=O)c1cc(C)c(C)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)cc(F)c1F.COC(=O)c1ccc(C#N)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1C
• InChI: InChI=1S/C18H17N5O3.C17H12N6O3.C17H13N5O2.C16H12ClN5O3.2C16H11F2N5O3/c1-11-8-13(18(25)26-3)15(9-12(11)2)20-17(24)14-4-5-16(22-21-14)23-7-6-19-10-23;1-26-17(25)12-3-2-11(9-18)8-14(12)20-16(24)13-4-5-15(22-21-13)23-7-6-19-10-23;1-10-7-12-14(8-11(10)2)19-16(24-17(12)23)13-3-4-15(21-20-13)22-6-5-18-9-22;1-25-16(24)11-8-10(17)2-3-12(11)19-15(23)13-4-5-14(21-20-13)22-7-6-18-9-22;1-26-16(25)9-6-10(17)11(18)7-13(9)20-15(24)12-2-3-14(22-21-12)23-5-4-19-8-23;1-26-16(25)10-6-9(7-11(17)14(10)18)20-15(24)12-2-3-13(22-21-12)23-5-4-19-8-23/h4-10H,1-3H3,(H,20,24);2-8,10H,1H3,(H,20,24);3-9H,1-2H3;2-9H,1H3,(H,19,23);2*2-8H,1H3,(H,20,24)
• InChIKey: ZGPQMZCIRRUYAS-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 605.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 22
• Heavy Atoms: 153
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2095.35
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate?

The IUPAC name of 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate (CID 162114739) is 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate.

What is the SMILES notation for 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate?

The canonical SMILES for 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate is COC(=O)c1cc(C)c(C)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(Cl)ccc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(F)c(F)cc1NC(=O)c1ccc(-n2ccnc2)nn1.COC(=O)c1cc(NC(=O)c2ccc(-n3ccnc3)nn2)cc(F)c1F.COC(=O)c1ccc(C#N)cc1NC(=O)c1ccc(-n2ccnc2)nn1.Cc1cc2nc(-c3ccc(-n4ccnc4)nn3)oc(=O)c2cc1C.

What is the InChIKey of 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate?

The InChIKey is ZGPQMZCIRRUYAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3.C17H12N6O3.C17H13N5O2.C16H12ClN5O3.2C16H11F2N5O3/c1-11-8-13(18(25)26-3)15(9-12(11)2)20-17(24)14-4-5-16(22-21-14)23-7-6-19-10-23;1-26-17(25)12-3-2-11(9-18)8-14(12)20-16(24)13-4-5-15(22-21-13)23-7-6-19-10-23;1-10-7-12-14(8-11(10)2)19-16(24-17(12)23)13-3-4-15(21-20-13)22-6-5-18-9-22;1-25-16(24)11-8-10(17)2-3-12(11)19-15(23)13-4-5-14(21-20-13)22-7-6-18-9-22;1-26-16(25)9-6-10(17)11(18)7-13(9)20-15(24)12-2-3-14(22-21-12)23-5-4-19-8-23;1-26-16(25)10-6-9(7-11(17)14(10)18)20-15(24)12-2-3-13(22-21-12)23-5-4-19-8-23/h4-10H,1-3H3,(H,20,24);2-8,10H,1H3,(H,20,24);3-9H,1-2H3;2-9H,1H3,(H,19,23);2*2-8H,1H3,(H,20,24).

What are the key properties of 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate?

2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate has a molecular weight of 2095.35 g/mol, XLogP of 12.65, 22 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-imidazol-1-ylpyridazin-3-yl)-6,7-dimethyl-3,1-benzoxazin-4-one;methyl 5-chloro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4-cyano-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2,3-difluoro-5-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 4,5-difluoro-2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]benzoate;methyl 2-[(6-imidazol-1-ylpyridazine-3-carbonyl)amino]-4,5-dimethylbenzoate is sourced from PubChem (CID 162114739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).