[2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate

C45H42Cl2N8O6 — CID 91012321

About [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate

[2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate (PubChem CID 91012321) has the molecular formula C45H42Cl2N8O6 and a molecular weight of 861.79 g/mol. Its IUPAC name is [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate.

Molecular Properties

• Compound Name: [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate
• PubChem CID: 91012321
• Molecular Formula: C45H42Cl2N8O6
• Molecular Weight: 861.79 g/mol
• Exact Mass: 860.26
• IUPAC Name: [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate
• SMILES: COc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)OC(=O)Cc4cnc(Cc5ccc(NC(=O)c6ccc(Cl)c(Cl)c6)cc5)nc4N(C)C)c(N(C)C)n3)cc2)cc1
• InChI: InChI=1S/C45H42Cl2N8O6/c1-54(2)42-31(25-48-38(52-42)20-27-6-13-33(14-7-27)50-44(58)29-10-17-35(60-5)18-11-29)23-40(56)61-41(57)24-32-26-49-39(53-43(32)55(3)4)21-28-8-15-34(16-9-28)51-45(59)30-12-19-36(46)37(47)22-30/h6-19,22,25-26H,20-21,23-24H2,1-5H3,(H,50,58)(H,51,59)
• InChIKey: IKFDOZLOIDXMJE-UHFFFAOYSA-N
• XLogP: 7.26
• TPSA: 168.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.79
LogP ≤ 5	7.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate?

The IUPAC name of [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate (CID 91012321) is [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate.

What is the SMILES notation for [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate?

The canonical SMILES for [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate is COc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)OC(=O)Cc4cnc(Cc5ccc(NC(=O)c6ccc(Cl)c(Cl)c6)cc5)nc4N(C)C)c(N(C)C)n3)cc2)cc1.

What is the InChIKey of [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate?

The InChIKey is IKFDOZLOIDXMJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H42Cl2N8O6/c1-54(2)42-31(25-48-38(52-42)20-27-6-13-33(14-7-27)50-44(58)29-10-17-35(60-5)18-11-29)23-40(56)61-41(57)24-32-26-49-39(53-43(32)55(3)4)21-28-8-15-34(16-9-28)51-45(59)30-12-19-36(46)37(47)22-30/h6-19,22,25-26H,20-21,23-24H2,1-5H3,(H,50,58)(H,51,59).

What are the key properties of [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate?

[2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate has a molecular weight of 861.79 g/mol, XLogP of 7.26, 15 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetyl] 2-[4-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 91012321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).