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

C26H25FN8O4 — CID 142697798

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

2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid (PubChem CID 142697798) has the molecular formula C26H25FN8O4 and a molecular weight of 532.54 g/mol. Its IUPAC name is 2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid
• PubChem CID: 142697798
• Molecular Formula: C26H25FN8O4
• Molecular Weight: 532.54 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid
• SMILES: [H]/N=C(\N)c1ccc(NC(c2cc(C=C)cc(OCCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1CC(=O)O
• InChI: InChI=1S/C26H25FN8O4/c1-2-15-10-17(13-19(11-15)39-9-6-27)22(24-33-26(38)35(34-24)25-30-7-3-8-31-25)32-18-4-5-20(23(28)29)16(12-18)14-21(36)37/h2-5,7-8,10-13,22,32H,1,6,9,14H2,(H3,28,29)(H,36,37)(H,33,34,38)
• InChIKey: COEWLGNKNMAJBR-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 184.89 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.54
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid (CID 142697798) is 2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid.

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

The canonical SMILES for 2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(c2cc(C=C)cc(OCCF)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1CC(=O)O.

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

The InChIKey is COEWLGNKNMAJBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN8O4/c1-2-15-10-17(13-19(11-15)39-9-6-27)22(24-33-26(38)35(34-24)25-30-7-3-8-31-25)32-18-4-5-20(23(28)29)16(12-18)14-21(36)37/h2-5,7-8,10-13,22,32H,1,6,9,14H2,(H3,28,29)(H,36,37)(H,33,34,38).

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

2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid has a molecular weight of 532.54 g/mol, XLogP of 2.45, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-carbamimidoyl-5-[[[3-ethenyl-5-(2-fluoroethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl]acetic acid is sourced from PubChem (CID 142697798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).