[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate

C36H45FN8O8 — CID 67470533

About [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate

[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate (PubChem CID 67470533) has the molecular formula C36H45FN8O8 and a molecular weight of 736.80 g/mol. Its IUPAC name is [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate.

Molecular Properties

• Compound Name: [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate
• PubChem CID: 67470533
• Molecular Formula: C36H45FN8O8
• Molecular Weight: 736.80 g/mol
• Exact Mass: 736.33
• IUPAC Name: [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate
• SMILES: CCC(CC)C(=O)OCOc1nc(C(Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2cc(OC)cc(OCCO)c2F)nn1-c1ncccn1
• InChI: InChI=1S/C36H45FN8O8/c1-7-22(8-2)32(47)52-21-53-34-43-31(44-45(34)33-39-14-9-15-40-33)29(26-18-25(49-6)19-27(28(26)37)50-17-16-46)41-24-12-10-23(11-13-24)30(38)42-35(48)51-20-36(3,4)5/h9-15,18-19,22,29,41,46H,7-8,16-17,20-21H2,1-6H3,(H2,38,42,48)
• InChIKey: NHBJFNBWUTXHJI-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 207.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.80
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate?

The IUPAC name of [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate (CID 67470533) is [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate.

What is the SMILES notation for [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate?

The canonical SMILES for [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate is CCC(CC)C(=O)OCOc1nc(C(Nc2ccc(C(N)=NC(=O)OCC(C)(C)C)cc2)c2cc(OC)cc(OCCO)c2F)nn1-c1ncccn1.

What is the InChIKey of [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate?

The InChIKey is NHBJFNBWUTXHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FN8O8/c1-7-22(8-2)32(47)52-21-53-34-43-31(44-45(34)33-39-14-9-15-40-33)29(26-18-25(49-6)19-27(28(26)37)50-17-16-46)41-24-12-10-23(11-13-24)30(38)42-35(48)51-20-36(3,4)5/h9-15,18-19,22,29,41,46H,7-8,16-17,20-21H2,1-6H3,(H2,38,42,48).

What are the key properties of [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate?

[5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate has a molecular weight of 736.80 g/mol, XLogP of 4.98, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[[4-[N'-(2,2-dimethylpropoxycarbonyl)carbamimidoyl]anilino]-[2-fluoro-3-(2-hydroxyethoxy)-5-methoxyphenyl]methyl]-2-pyrimidin-2-yl-1,2,4-triazol-3-yl]oxymethyl 2-ethylbutanoate is sourced from PubChem (CID 67470533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).