methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

C29H32N6O4 — CID 148550129

About methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate

methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (PubChem CID 148550129) has the molecular formula C29H32N6O4 and a molecular weight of 528.61 g/mol. Its IUPAC name is methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• PubChem CID: 148550129
• Molecular Formula: C29H32N6O4
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.25
• IUPAC Name: methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate
• SMILES: CCCCc1nc(-c2ncc(OCC)cn2)c(C(=O)OC)n1Cc1ccc(-c2ccccc2C(N)=NO)cc1
• InChI: InChI=1S/C29H32N6O4/c1-4-6-11-24-33-25(28-31-16-21(17-32-28)39-5-2)26(29(36)38-3)35(24)18-19-12-14-20(15-13-19)22-9-7-8-10-23(22)27(30)34-37/h7-10,12-17,37H,4-6,11,18H2,1-3H3,(H2,30,34)
• InChIKey: RRGHNOBEPZQLFR-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 137.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The IUPAC name of methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate (CID 148550129) is methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate.

What is the SMILES notation for methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The canonical SMILES for methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is CCCCc1nc(-c2ncc(OCC)cn2)c(C(=O)OC)n1Cc1ccc(-c2ccccc2C(N)=NO)cc1.

What is the InChIKey of methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

The InChIKey is RRGHNOBEPZQLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O4/c1-4-6-11-24-33-25(28-31-16-21(17-32-28)39-5-2)26(29(36)38-3)35(24)18-19-12-14-20(15-13-19)22-9-7-8-10-23(22)27(30)34-37/h7-10,12-17,37H,4-6,11,18H2,1-3H3,(H2,30,34).

What are the key properties of methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate?

methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate has a molecular weight of 528.61 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-butyl-5-(5-ethoxypyrimidin-2-yl)-3-[[4-[2-(N'-hydroxycarbamimidoyl)phenyl]phenyl]methyl]imidazole-4-carboxylate is sourced from PubChem (CID 148550129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).