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

C25H22N8O2 — CID 135982171

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

4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 135982171) has the molecular formula C25H22N8O2 and a molecular weight of 466.51 g/mol. Its IUPAC name is 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• PubChem CID: 135982171
• Molecular Formula: C25H22N8O2
• Molecular Weight: 466.51 g/mol
• Exact Mass: 466.19
• IUPAC Name: 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(c2cc(C#C)c3c(c2)CCCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C25H22N8O2/c1-2-15-13-18(14-17-5-3-12-35-21(15)17)20(30-19-8-6-16(7-9-19)22(26)27)23-31-25(34)33(32-23)24-28-10-4-11-29-24/h1,4,6-11,13-14,20,30H,3,5,12H2,(H3,26,27)(H,31,32,34)
• InChIKey: VPYQEPPIQBAGMN-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 147.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.51
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 135982171) is 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(c2cc(C#C)c3c(c2)CCCO3)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

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

The InChIKey is VPYQEPPIQBAGMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N8O2/c1-2-15-13-18(14-17-5-3-12-35-21(15)17)20(30-19-8-6-16(7-9-19)22(26)27)23-31-25(34)33(32-23)24-28-10-4-11-29-24/h1,4,6-11,13-14,20,30H,3,5,12H2,(H3,26,27)(H,31,32,34).

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

4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 466.51 g/mol, XLogP of 2.14, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(8-ethynyl-3,4-dihydro-2H-chromen-6-yl)-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 135982171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).