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

C35H36ClFN8O7 — CID 139460363

About methyl 6-[[1-[2-[2-[2-[(4-carbamoylbenzoyl)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-carbamoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 139460363) has the molecular formula C35H36ClFN8O7 and a molecular weight of 735.17 g/mol. Its IUPAC name is methyl 6-[[1-[2-[2-[2-[(4-carbamoylbenzoyl)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-carbamoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate
• PubChem CID: 139460363
• Molecular Formula: C35H36ClFN8O7
• Molecular Weight: 735.17 g/mol
• Exact Mass: 734.24
• IUPAC Name: methyl 6-[[1-[2-[2-[2-[(4-carbamoylbenzoyl)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(N)=O)cc3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl
• InChI: InChI=1S/C35H36ClFN8O7/c1-49-35(48)30-29(41-33(23-8-10-39-11-9-23)42-31(30)27-7-6-25(37)18-28(27)36)21-52-20-26-19-45(44-43-26)13-15-51-17-16-50-14-12-40-34(47)24-4-2-22(3-5-24)32(38)46/h2-11,18-19,31H,12-17,20-21H2,1H3,(H2,38,46)(H,40,47)(H,41,42)
• InChIKey: LINQSXMEDLRFEH-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 194.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.17
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	3
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-carbamoylbenzoyl)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-carbamoylbenzoyl)amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]-4-(2-chloro-4-fluorophenyl)-2-pyridin-4-yl-1,4-dihydropyrimidine-5-carboxylate (CID 139460363) is methyl 6-[[1-[2-[2-[2-[(4-carbamoylbenzoyl)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-carbamoylbenzoyl)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-carbamoylbenzoyl)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(N)=O)cc3)nn2)NC(c2ccncc2)=NC1c1ccc(F)cc1Cl.

What is the InChIKey of methyl 6-[[1-[2-[2-[2-[(4-carbamoylbenzoyl)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 LINQSXMEDLRFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36ClFN8O7/c1-49-35(48)30-29(41-33(23-8-10-39-11-9-23)42-31(30)27-7-6-25(37)18-28(27)36)21-52-20-26-19-45(44-43-26)13-15-51-17-16-50-14-12-40-34(47)24-4-2-22(3-5-24)32(38)46/h2-11,18-19,31H,12-17,20-21H2,1H3,(H2,38,46)(H,40,47)(H,41,42).

What are the key properties of methyl 6-[[1-[2-[2-[2-[(4-carbamoylbenzoyl)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-carbamoylbenzoyl)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 735.17 g/mol, XLogP of 2.76, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[1-[2-[2-[2-[(4-carbamoylbenzoyl)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 139460363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).