1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea

C17H18ClFN6O — CID 136521324

About 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea

1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea (PubChem CID 136521324) has the molecular formula C17H18ClFN6O and a molecular weight of 376.82 g/mol. Its IUPAC name is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea.

Molecular Properties

• Compound Name: 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea
• PubChem CID: 136521324
• Molecular Formula: C17H18ClFN6O
• Molecular Weight: 376.82 g/mol
• Exact Mass: 376.12
• IUPAC Name: 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea
• SMILES: CN(Cc1ncc(Cl)n1C)C(=O)NCc1ccc(-n2ccnc2)c(F)c1
• InChI: InChI=1S/C17H18ClFN6O/c1-23(10-16-21-9-15(18)24(16)2)17(26)22-8-12-3-4-14(13(19)7-12)25-6-5-20-11-25/h3-7,9,11H,8,10H2,1-2H3,(H,22,26)
• InChIKey: DBSGRNZJUHWFJZ-UHFFFAOYSA-N
• XLogP: 2.74
• TPSA: 67.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.82
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea?

The IUPAC name of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea (CID 136521324) is 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea.

What is the SMILES notation for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea?

The canonical SMILES for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea is CN(Cc1ncc(Cl)n1C)C(=O)NCc1ccc(-n2ccnc2)c(F)c1.

What is the InChIKey of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea?

The InChIKey is DBSGRNZJUHWFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN6O/c1-23(10-16-21-9-15(18)24(16)2)17(26)22-8-12-3-4-14(13(19)7-12)25-6-5-20-11-25/h3-7,9,11H,8,10H2,1-2H3,(H,22,26).

What are the key properties of 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea?

1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea has a molecular weight of 376.82 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-1-methylurea is sourced from PubChem (CID 136521324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).