methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate

C36H36ClF4N9O6 — CID 139459852

About methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate

methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139459852) has the molecular formula C36H36ClF4N9O6 and a molecular weight of 802.19 g/mol. Its IUPAC name is methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 139459852
• Molecular Formula: C36H36ClF4N9O6
• Molecular Weight: 802.19 g/mol
• Exact Mass: 801.24
• IUPAC Name: methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate
• SMILES: COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)c3ccc(C4(C(F)(F)F)NN4)cc3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C36H36ClF4N9O6/c1-53-34(52)30-29(44-32(22-8-10-42-11-9-22)45-31(30)27-7-6-25(38)18-28(27)37)21-56-20-26-19-50(49-46-26)13-15-55-17-16-54-14-12-43-33(51)23-2-4-24(5-3-23)35(47-48-35)36(39,40)41/h2-11,18-19,31,47-48H,12-17,20-21H2,1H3,(H,43,51)(H,44,45)
• InChIKey: AGQPNIAKUQJOMK-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 194.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.19
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate?

The IUPAC name of methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate (CID 139459852) is methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate?

The canonical SMILES for methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate is COC(=O)C1=C(COCc2cn(CCOCCOCCNC(=O)c3ccc(C4(C(F)(F)F)NN4)cc3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate?

The InChIKey is AGQPNIAKUQJOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36ClF4N9O6/c1-53-34(52)30-29(44-32(22-8-10-42-11-9-22)45-31(30)27-7-6-25(38)18-28(27)37)21-56-20-26-19-50(49-46-26)13-15-55-17-16-54-14-12-43-33(51)23-2-4-24(5-3-23)35(47-48-35)36(39,40)41/h2-11,18-19,31,47-48H,12-17,20-21H2,1H3,(H,43,51)(H,44,45).

What are the key properties of methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate?

methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 802.19 g/mol, XLogP of 3.49, 18 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-6-[[1-[2-[2-[2-[[4-[3-(trifluoromethyl)diaziridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 139459852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).