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

C26H28N8O4 — CID 140522311

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

[2-carbamimidoyl-5-[[[3-ethyl-5-(methoxymethyl)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522311) has the molecular formula C26H28N8O4 and a molecular weight of 516.56 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[[3-ethyl-5-(methoxymethyl)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-ethyl-5-(methoxymethyl)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522311
• Molecular Formula: C26H28N8O4
• Molecular Weight: 516.56 g/mol
• Exact Mass: 516.22
• IUPAC Name: [2-carbamimidoyl-5-[[[3-ethyl-5-(methoxymethyl)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(CC)cc(COC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C26H28N8O4/c1-4-16-10-17(14-37-3)12-18(11-16)22(24-32-26(36)34(33-24)25-29-8-5-9-30-25)31-19-6-7-20(23(27)28)21(13-19)38-15(2)35/h5-13,22,31H,4,14H2,1-3H3,(H3,27,28)(H,32,33,36)
• InChIKey: HTMLOKNAQFPTBZ-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 173.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.56
LogP ≤ 5	2.47
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-ethyl-5-(methoxymethyl)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-ethyl-5-(methoxymethyl)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522311) is [2-carbamimidoyl-5-[[[3-ethyl-5-(methoxymethyl)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-ethyl-5-(methoxymethyl)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-ethyl-5-(methoxymethyl)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(CC)cc(COC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O.

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

The InChIKey is HTMLOKNAQFPTBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O4/c1-4-16-10-17(14-37-3)12-18(11-16)22(24-32-26(36)34(33-24)25-29-8-5-9-30-25)31-19-6-7-20(23(27)28)21(13-19)38-15(2)35/h5-13,22,31H,4,14H2,1-3H3,(H3,27,28)(H,32,33,36).

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

[2-carbamimidoyl-5-[[[3-ethyl-5-(methoxymethyl)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 516.56 g/mol, XLogP of 2.47, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[[3-ethyl-5-(methoxymethyl)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).