[2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate

C27H24N8O4 — CID 140522337

About [2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate

[2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (PubChem CID 140522337) has the molecular formula C27H24N8O4 and a molecular weight of 524.54 g/mol. Its IUPAC name is [2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(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)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate
• PubChem CID: 140522337
• Molecular Formula: C27H24N8O4
• Molecular Weight: 524.54 g/mol
• Exact Mass: 524.19
• IUPAC Name: [2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(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)c3c(c2)CCCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O
• InChI: InChI=1S/C27H24N8O4/c1-3-16-12-18(13-17-6-4-11-38-23(16)17)22(25-33-27(37)35(34-25)26-30-9-5-10-31-26)32-19-7-8-20(24(28)29)21(14-19)39-15(2)36/h1,5,7-10,12-14,22,32H,4,6,11H2,2H3,(H3,28,29)(H,33,34,37)/t22-/m0/s1
• InChIKey: XRNXIUKJADQRPL-QFIPXVFZSA-N
• XLogP: 2.07
• TPSA: 173.89 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.54
LogP ≤ 5	2.07
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(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)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate (CID 140522337) is [2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(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)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(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)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(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)c3c(c2)CCCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1OC(C)=O.

What is the InChIKey of [2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

The InChIKey is XRNXIUKJADQRPL-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H24N8O4/c1-3-16-12-18(13-17-6-4-11-38-23(16)17)22(25-33-27(37)35(34-25)26-30-9-5-10-31-26)32-19-7-8-20(24(28)29)21(14-19)39-15(2)36/h1,5,7-10,12-14,22,32H,4,6,11H2,2H3,(H3,28,29)(H,33,34,37)/t22-/m0/s1.

What are the key properties of [2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate?

[2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate has a molecular weight of 524.54 g/mol, XLogP of 2.07, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-carbamimidoyl-5-[[(S)-(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]phenyl] acetate is sourced from PubChem (CID 140522337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).