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

C26H28N8O6 — CID 140522130

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

[2-carbamimidoyl-5-[[(S)-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522130) has the molecular formula C26H28N8O6 and a molecular weight of 548.56 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-[3,4-dimethoxy-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-[[(S)-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522130
• Molecular Formula: C26H28N8O6
• Molecular Weight: 548.56 g/mol
• Exact Mass: 548.21
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-[3,4-dimethoxy-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(N[C@@H](c2cc(COC)c(OC)c(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C26H28N8O6/c1-14(35)40-19-12-17(6-7-18(19)23(27)28)31-21(15-10-16(13-37-2)22(39-4)20(11-15)38-3)24-32-26(36)34(33-24)25-29-8-5-9-30-25/h5-12,21,31H,13H2,1-4H3,(H3,27,28)(H,32,33,36)/t21-/m0/s1
• InChIKey: BMRXHYKTHRYHJE-NRFANRHFSA-N
• XLogP: 1.93
• TPSA: 192.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.56
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

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)-[3,4-dimethoxy-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-[[(S)-[3,4-dimethoxy-5-(methoxymethyl)phenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522130) is [2-carbamimidoyl-5-[[(S)-[3,4-dimethoxy-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-[[(S)-[3,4-dimethoxy-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-[[(S)-[3,4-dimethoxy-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(N[C@@H](c2cc(COC)c(OC)c(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O.

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

The InChIKey is BMRXHYKTHRYHJE-NRFANRHFSA-N. The full InChI is InChI=1S/C26H28N8O6/c1-14(35)40-19-12-17(6-7-18(19)23(27)28)31-21(15-10-16(13-37-2)22(39-4)20(11-15)38-3)24-32-26(36)34(33-24)25-29-8-5-9-30-25/h5-12,21,31H,13H2,1-4H3,(H3,27,28)(H,32,33,36)/t21-/m0/s1.

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

[2-carbamimidoyl-5-[[(S)-[3,4-dimethoxy-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 548.56 g/mol, XLogP of 1.93, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-[3,4-dimethoxy-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 140522130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).