4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

C15H20N6O3 — CID 170206100

IUPAC4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCCC(C)c1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NC=O)n2)n1
InChIInChI=1S/C15H20N6O3/c1-5-9(2)10-6-20(3)13(17-10)15(24)19-11-7-21(4)12(18-11)14(23)16-8-22/h6-9H,5H2,1-4H3,(H,19,24)(H,16,22,23)
InChIKeyVNYDMLNBCJILIG-UHFFFAOYSA-N
MW332.36 g/mol
LogP0.81
Rot. Bonds6

About 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide

4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (PubChem CID 170206100) has the molecular formula C15H20N6O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound Name4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
PubChem CID170206100
Molecular FormulaC15H20N6O3
Molecular Weight332.36 g/mol
Exact Mass332.16
IUPAC Name4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide
SMILESCCC(C)c1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NC=O)n2)n1
InChIInChI=1S/C15H20N6O3/c1-5-9(2)10-6-20(3)13(17-10)15(24)19-11-7-21(4)12(18-11)14(23)16-8-22/h6-9H,5H2,1-4H3,(H,19,24)(H,16,22,23)
InChIKeyVNYDMLNBCJILIG-UHFFFAOYSA-N
XLogP0.81
TPSA110.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The IUPAC name of 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide (CID 170206100) is 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is CCC(C)c1cn(C)c(C(=O)Nc2cn(C)c(C(=O)NC=O)n2)n1.
What is the InChIKey of 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
The InChIKey is VNYDMLNBCJILIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O3/c1-5-9(2)10-6-20(3)13(17-10)15(24)19-11-7-21(4)12(18-11)14(23)16-8-22/h6-9H,5H2,1-4H3,(H,19,24)(H,16,22,23).
What are the key properties of 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide?
4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide has a molecular weight of 332.36 g/mol, XLogP of 0.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[2-(formylcarbamoyl)-1-methylimidazol-4-yl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 170206100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).