4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

C24H26N8O4 — CID 135982148

About 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide

4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (PubChem CID 135982148) has the molecular formula C24H26N8O4 and a molecular weight of 490.52 g/mol. Its IUPAC name is 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

Molecular Properties

• Compound Name: 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• PubChem CID: 135982148
• Molecular Formula: C24H26N8O4
• Molecular Weight: 490.52 g/mol
• Exact Mass: 490.21
• IUPAC Name: 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide
• SMILES: [H]/N=C(\N)c1ccc(NC(c2ccc(OCCCO)c(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1
• InChI: InChI=1S/C24H26N8O4/c1-35-19-14-16(6-9-18(19)36-13-3-12-33)20(29-17-7-4-15(5-8-17)21(25)26)22-30-24(34)32(31-22)23-27-10-2-11-28-23/h2,4-11,14,20,29,33H,3,12-13H2,1H3,(H3,25,26)(H,30,31,34)
• InChIKey: JQQIIYPSOYDBHS-UHFFFAOYSA-N
• XLogP: 1.61
• TPSA: 177.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.52
LogP ≤ 5	1.61
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The IUPAC name of 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide (CID 135982148) is 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide.

What is the SMILES notation for 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The canonical SMILES for 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NC(c2ccc(OCCCO)c(OC)c2)c2nn(-c3ncccn3)c(=O)[nH]2)cc1.

What is the InChIKey of 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

The InChIKey is JQQIIYPSOYDBHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N8O4/c1-35-19-14-16(6-9-18(19)36-13-3-12-33)20(29-17-7-4-15(5-8-17)21(25)26)22-30-24(34)32(31-22)23-27-10-2-11-28-23/h2,4-11,14,20,29,33H,3,12-13H2,1H3,(H3,25,26)(H,30,31,34).

What are the key properties of 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide?

4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide has a molecular weight of 490.52 g/mol, XLogP of 1.61, 11 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[4-(3-hydroxypropoxy)-3-methoxyphenyl]-(5-oxo-1-pyrimidin-2-yl-4H-1,2,4-triazol-3-yl)methyl]amino]benzenecarboximidamide is sourced from PubChem (CID 135982148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).