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

C26H26N8O5 — CID 140522121

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

[2-carbamimidoyl-5-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522121) has the molecular formula C26H26N8O5 and a molecular weight of 530.55 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)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-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522121
• Molecular Formula: C26H26N8O5
• Molecular Weight: 530.55 g/mol
• Exact Mass: 530.20
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(N[C@@H](c2cc(C=C)cc(OCCO)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C26H26N8O5/c1-3-16-11-17(13-19(12-16)38-10-9-35)22(24-32-26(37)34(33-24)25-29-7-4-8-30-25)31-18-5-6-20(23(27)28)21(14-18)39-15(2)36/h3-8,11-14,22,31,35H,1,9-10H2,2H3,(H3,27,28)(H,32,33,37)/t22-/m0/s1
• InChIKey: MXXZREYVXIZWHK-QFIPXVFZSA-N
• XLogP: 1.78
• TPSA: 194.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.55
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	5
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-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)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-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522121) is [2-carbamimidoyl-5-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)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-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)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-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(N[C@@H](c2cc(C=C)cc(OCCO)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O.

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

The InChIKey is MXXZREYVXIZWHK-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H26N8O5/c1-3-16-11-17(13-19(12-16)38-10-9-35)22(24-32-26(37)34(33-24)25-29-7-4-8-30-25)31-18-5-6-20(23(27)28)21(14-18)39-15(2)36/h3-8,11-14,22,31,35H,1,9-10H2,2H3,(H3,27,28)(H,32,33,37)/t22-/m0/s1.

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

[2-carbamimidoyl-5-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 530.55 g/mol, XLogP of 1.78, 11 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-[3-ethenyl-5-(2-hydroxyethoxy)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).