[2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate

C26H27FN8O5 — CID 140522231

About [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate

[2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522231) has the molecular formula C26H27FN8O5 and a molecular weight of 550.55 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate.

Molecular Properties

• Compound Name: [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522231
• Molecular Formula: C26H27FN8O5
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2cc(OCC)cc(OCCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C26H27FN8O5/c1-3-38-18-11-16(12-19(14-18)39-10-7-27)22(24-33-26(37)35(34-24)25-30-8-4-9-31-25)32-17-5-6-20(23(28)29)21(13-17)40-15(2)36/h4-6,8-9,11-14,22,32H,3,7,10H2,1-2H3,(H3,28,29)(H,33,34,37)
• InChIKey: VDFQLKJDNGALQD-UHFFFAOYSA-N
• XLogP: 2.51
• TPSA: 183.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	2.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The IUPAC name of [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522231) is [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate.

What is the SMILES notation for [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The canonical SMILES for [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(NC(c2cc(OCC)cc(OCCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O.

What is the InChIKey of [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The InChIKey is VDFQLKJDNGALQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O5/c1-3-38-18-11-16(12-19(14-18)39-10-7-27)22(24-33-26(37)35(34-24)25-30-8-4-9-31-25)32-17-5-6-20(23(28)29)21(13-17)40-15(2)36/h4-6,8-9,11-14,22,32H,3,7,10H2,1-2H3,(H3,28,29)(H,33,34,37).

What are the key properties of [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

[2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 550.55 g/mol, XLogP of 2.51, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[[3-ethoxy-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).