acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide

C24H27N9O4 — CID 135616851

About acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide

acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide (PubChem CID 135616851) has the molecular formula C24H27N9O4 and a molecular weight of 505.54 g/mol. Its IUPAC name is acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide
• PubChem CID: 135616851
• Molecular Formula: C24H27N9O4
• Molecular Weight: 505.54 g/mol
• Exact Mass: 505.22
• IUPAC Name: acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide
• SMILES: CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2cc(C)nc(OC)c2)c2nn(-c3ncccc3N)c(=O)[nH]2)cc1
• InChI: InChI=1S/C22H23N9O2.C2H4O2/c1-12-10-14(11-17(27-12)33-2)18(28-15-7-5-13(6-8-15)19(24)25)20-29-22(32)31(30-20)21-16(23)4-3-9-26-21;1-2(3)4/h3-11,18,28H,23H2,1-2H3,(H3,24,25)(H,29,30,32);1H3,(H,3,4)
• InChIKey: UFLNJWAVJGVIJC-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 210.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.54
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
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-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide?

The IUPAC name of acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide (CID 135616851) is acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide.

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

The canonical SMILES for acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide is CC(=O)O.[H]/N=C(\N)c1ccc(NC(c2cc(C)nc(OC)c2)c2nn(-c3ncccc3N)c(=O)[nH]2)cc1.

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

The InChIKey is UFLNJWAVJGVIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N9O2.C2H4O2/c1-12-10-14(11-17(27-12)33-2)18(28-15-7-5-13(6-8-15)19(24)25)20-29-22(32)31(30-20)21-16(23)4-3-9-26-21;1-2(3)4/h3-11,18,28H,23H2,1-2H3,(H3,24,25)(H,29,30,32);1H3,(H,3,4).

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

acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide has a molecular weight of 505.54 g/mol, XLogP of 1.83, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;4-[[[1-(3-amino-2-pyridinyl)-5-oxo-4H-1,2,4-triazol-3-yl]-(2-methoxy-6-methyl-4-pyridinyl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 135616851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).