1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea

C21H22N4O — CID 90557012

About 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea

1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea (PubChem CID 90557012) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea
• PubChem CID: 90557012
• Molecular Formula: C21H22N4O
• Molecular Weight: 346.43 g/mol
• Exact Mass: 346.18
• IUPAC Name: 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea
• SMILES: Cc1ccc(NC(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1C
• InChI: InChI=1S/C21H22N4O/c1-14-8-9-18(11-15(14)2)24-21(26)23-17-6-3-5-16(12-17)19-13-22-20-7-4-10-25(19)20/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H2,23,24,26)
• InChIKey: VVFLDWFCHXYXEE-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 58.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.43
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea?

The IUPAC name of 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea (CID 90557012) is 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea.

What is the SMILES notation for 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea?

The canonical SMILES for 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea is Cc1ccc(NC(=O)Nc2cccc(-c3cnc4n3CCC4)c2)cc1C.

What is the InChIKey of 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea?

The InChIKey is VVFLDWFCHXYXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O/c1-14-8-9-18(11-15(14)2)24-21(26)23-17-6-3-5-16(12-17)19-13-22-20-7-4-10-25(19)20/h3,5-6,8-9,11-13H,4,7,10H2,1-2H3,(H2,23,24,26).

What are the key properties of 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea?

1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea has a molecular weight of 346.43 g/mol, XLogP of 4.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)phenyl]-3-(3,4-dimethylphenyl)urea is sourced from PubChem (CID 90557012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).