methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

C41H39ClFN7O7 — CID 139460025

About methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate

methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139460025) has the molecular formula C41H39ClFN7O7 and a molecular weight of 796.26 g/mol. Its IUPAC name is methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 139460025
• Molecular Formula: C41H39ClFN7O7
• Molecular Weight: 796.26 g/mol
• Exact Mass: 795.26
• IUPAC Name: methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C41H39ClFN7O7/c1-54-41(53)36-35(46-39(29-13-15-44-16-14-29)47-37(36)33-12-11-31(43)23-34(33)42)26-57-25-32-24-50(49-48-32)18-20-56-22-21-55-19-17-45-40(52)30-9-7-28(8-10-30)38(51)27-5-3-2-4-6-27/h2-16,23-24,37H,17-22,25-26H2,1H3,(H,45,52)(H,46,47)
• InChIKey: UAIWYSBBZZZCOH-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 168.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	796.26
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (CID 139460025) is methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)c3ccc(C(=O)c4ccccc4)cc3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is UAIWYSBBZZZCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H39ClFN7O7/c1-54-41(53)36-35(46-39(29-13-15-44-16-14-29)47-37(36)33-12-11-31(43)23-34(33)42)26-57-25-32-24-50(49-48-32)18-20-56-22-21-55-19-17-45-40(52)30-9-7-28(8-10-30)38(51)27-5-3-2-4-6-27/h2-16,23-24,37H,17-22,25-26H2,1H3,(H,45,52)(H,46,47).

What are the key properties of methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate?

methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 796.26 g/mol, XLogP of 4.89, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[1-[2-[2-[2-[(4-benzoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139460025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).