1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea

C25H30IN5O2 — CID 67578310

IUPAC1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(I)ccc3CNC(=O)NC3CCCCC3)c2)N=C1N
InChIInChI=1S/C25H30IN5O2/c1-25(22(32)31(2)23(27)30-25)18-8-6-7-16(13-18)21-14-19(26)12-11-17(21)15-28-24(33)29-20-9-4-3-5-10-20/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3,(H2,27,30)(H2,28,29,33)
InChIKeyZKXIPBBMZDDDRR-UHFFFAOYSA-N
MW559.45 g/mol
LogP4.09
Rot. Bonds5

About 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea

1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea (PubChem CID 67578310) has the molecular formula C25H30IN5O2 and a molecular weight of 559.45 g/mol. Its IUPAC name is 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea
PubChem CID67578310
Molecular FormulaC25H30IN5O2
Molecular Weight559.45 g/mol
Exact Mass559.14
IUPAC Name1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea
SMILESCN1C(=O)C(C)(c2cccc(-c3cc(I)ccc3CNC(=O)NC3CCCCC3)c2)N=C1N
InChIInChI=1S/C25H30IN5O2/c1-25(22(32)31(2)23(27)30-25)18-8-6-7-16(13-18)21-14-19(26)12-11-17(21)15-28-24(33)29-20-9-4-3-5-10-20/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3,(H2,27,30)(H2,28,29,33)
InChIKeyZKXIPBBMZDDDRR-UHFFFAOYSA-N
XLogP4.09
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.45
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea?
The IUPAC name of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea (CID 67578310) is 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea?
The canonical SMILES for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea is CN1C(=O)C(C)(c2cccc(-c3cc(I)ccc3CNC(=O)NC3CCCCC3)c2)N=C1N.
What is the InChIKey of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea?
The InChIKey is ZKXIPBBMZDDDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30IN5O2/c1-25(22(32)31(2)23(27)30-25)18-8-6-7-16(13-18)21-14-19(26)12-11-17(21)15-28-24(33)29-20-9-4-3-5-10-20/h6-8,11-14,20H,3-5,9-10,15H2,1-2H3,(H2,27,30)(H2,28,29,33).
What are the key properties of 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea?
1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea has a molecular weight of 559.45 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(2-amino-1,4-dimethyl-5-oxoimidazol-4-yl)phenyl]-4-iodophenyl]methyl]-3-cyclohexylurea is sourced from PubChem (CID 67578310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).