N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate

C27H27ClN6O5 — CID 11713724

About N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate

N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate (PubChem CID 11713724) has the molecular formula C27H27ClN6O5 and a molecular weight of 551.00 g/mol. Its IUPAC name is N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate.

Molecular Properties

• Compound Name: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
• PubChem CID: 11713724
• Molecular Formula: C27H27ClN6O5
• Molecular Weight: 551.00 g/mol
• Exact Mass: 550.17
• IUPAC Name: N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate
• SMILES: CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1
• InChI: InChI=1S/C18H17NO3.C9H10ClN5O2/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h3-12H,2,13H2,1H3;1-2,5H,3-4,6H2,(H,11,13)
• InChIKey: HIDVFSBNNSDDGQ-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 131.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.00
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?

The IUPAC name of N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate (CID 11713724) is N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate.

What is the SMILES notation for N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?

The canonical SMILES for N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(c2ccccc2)(c2ccccc2)C1.O=[N+]([O-])NC1=NCCN1Cc1ccc(Cl)nc1.

What is the InChIKey of N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?

The InChIKey is HIDVFSBNNSDDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO3.C9H10ClN5O2/c1-2-21-17(20)16-13-18(22-19-16,14-9-5-3-6-10-14)15-11-7-4-8-12-15;10-8-2-1-7(5-12-8)6-14-4-3-11-9(14)13-15(16)17/h3-12H,2,13H2,1H3;1-2,5H,3-4,6H2,(H,11,13).

What are the key properties of N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate?

N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate has a molecular weight of 551.00 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(6-chloro-3-pyridinyl)methyl]-4,5-dihydroimidazol-2-yl]nitramide;ethyl 5,5-diphenyl-4H-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 11713724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).