acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide

C24H26N8O5 — CID 137161080

About acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide

acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (PubChem CID 137161080) has the molecular formula C24H26N8O5 and a molecular weight of 506.52 g/mol. Its IUPAC name is acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• PubChem CID: 137161080
• Molecular Formula: C24H26N8O5
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.20
• IUPAC Name: acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(OC)nc(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C22H22N8O3.C2H4O2/c1-32-17-11-15(12-18(27-17)33-2)16(10-13-4-6-14(7-5-13)19(23)24)20-28-22(31)30(29-20)21-25-8-3-9-26-21;1-2(3)4/h3-9,11-12,16H,10H2,1-2H3,(H3,23,24)(H,28,29,31);1H3,(H,3,4)
• InChIKey: PYPOPYDFYSVJPO-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 194.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	1.51
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'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide (CID 137161080) is acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide.

What is the SMILES notation for acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The canonical SMILES for acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(CC(c2cc(OC)nc(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

The InChIKey is PYPOPYDFYSVJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O3.C2H4O2/c1-32-17-11-15(12-18(27-17)33-2)16(10-13-4-6-14(7-5-13)19(23)24)20-28-22(31)30(29-20)21-25-8-3-9-26-21;1-2(3)4/h3-9,11-12,16H,10H2,1-2H3,(H3,23,24)(H,28,29,31);1H3,(H,3,4).

What are the key properties of acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide?

acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide has a molecular weight of 506.52 g/mol, XLogP of 1.51, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[2-(2,6-dimethoxy-4-pyridinyl)-2-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)ethyl]benzenecarboximidamide is sourced from PubChem (CID 137161080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).