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

C25H24N8O4 — CID 140522387

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

[2-carbamimidoyl-5-[[(3-ethenyl-4-methoxyphenyl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522387) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(3-ethenyl-4-methoxyphenyl)-(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-ethenyl-4-methoxyphenyl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522387
• Molecular Formula: C25H24N8O4
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: [2-carbamimidoyl-5-[[(3-ethenyl-4-methoxyphenyl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• SMILES: [H]/N=C(\N)c1ccc(NC(c2ccc(OC)c(C=C)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C25H24N8O4/c1-4-15-12-16(6-9-19(15)36-3)21(23-31-25(35)33(32-23)24-28-10-5-11-29-24)30-17-7-8-18(22(26)27)20(13-17)37-14(2)34/h4-13,21,30H,1H2,2-3H3,(H3,26,27)(H,31,32,35)
• InChIKey: YNMVIDALUASZGN-UHFFFAOYSA-N
• XLogP: 2.41
• TPSA: 173.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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-ethenyl-4-methoxyphenyl)-(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-ethenyl-4-methoxyphenyl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522387) is [2-carbamimidoyl-5-[[(3-ethenyl-4-methoxyphenyl)-(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-ethenyl-4-methoxyphenyl)-(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-ethenyl-4-methoxyphenyl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is [H]/N=C(\N)c1ccc(NC(c2ccc(OC)c(C=C)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O.

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

The InChIKey is YNMVIDALUASZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N8O4/c1-4-15-12-16(6-9-19(15)36-3)21(23-31-25(35)33(32-23)24-28-10-5-11-29-24)30-17-7-8-18(22(26)27)20(13-17)37-14(2)34/h4-13,21,30H,1H2,2-3H3,(H3,26,27)(H,31,32,35).

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

[2-carbamimidoyl-5-[[(3-ethenyl-4-methoxyphenyl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 500.52 g/mol, XLogP of 2.41, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(3-ethenyl-4-methoxyphenyl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).