2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C21H25BrClN3O — CID 138657331

IUPAC2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1ccc(Cl)cc1N1C(=O)c2nc(Br)n(C(C)C)c2C1C1CCCCC1
InChIInChI=1S/C21H25BrClN3O/c1-12(2)25-19-17(24-21(25)22)20(27)26(16-11-15(23)10-9-13(16)3)18(19)14-7-5-4-6-8-14/h9-12,14,18H,4-8H2,1-3H3
InChIKeyWUONHJYURQVITI-UHFFFAOYSA-N
MW450.81 g/mol
LogP6.47
Rot. Bonds3

About 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 138657331) has the molecular formula C21H25BrClN3O and a molecular weight of 450.81 g/mol. Its IUPAC name is 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID138657331
Molecular FormulaC21H25BrClN3O
Molecular Weight450.81 g/mol
Exact Mass449.09
IUPAC Name2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1ccc(Cl)cc1N1C(=O)c2nc(Br)n(C(C)C)c2C1C1CCCCC1
InChIInChI=1S/C21H25BrClN3O/c1-12(2)25-19-17(24-21(25)22)20(27)26(16-11-15(23)10-9-13(16)3)18(19)14-7-5-4-6-8-14/h9-12,14,18H,4-8H2,1-3H3
InChIKeyWUONHJYURQVITI-UHFFFAOYSA-N
XLogP6.47
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.81
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[3-(2-methyl-3H-pyrrol-4-yl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 157404039
2-bromo-5-(5-chloro-2-methylphenyl)-6-(5-chloro-2-pyridinyl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 90058431
4-[2-bromo-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylic acid
CID 122509315
4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-3-methoxybenzonitrile
CID 86766865
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(4-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678261
3-[4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-hydroxy-N-propan-2-ylbenzamide
CID 137301304
2-[4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
CID 86766923
4-[(4R)-5-(5-chloro-2-methylphenyl)-2-[2-(cyanomethyl)-5-methoxy-4-pyridinyl]-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-4-yl]benzonitrile
CID 86767017
5-(5-chloro-2-methylphenyl)-4-(4-isocyanophenyl)-2-[4-methoxy-2-(methylamino)pyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766877
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[2-(3-hydroxy-3-methylazetidin-1-yl)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766894
2-bromo-5-(3-chloro-4-fluorophenyl)-4-(4-chlorophenyl)-3-(1-methoxypropan-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 123780115
(2S)-2-[1-(5-chloro-2-methylphenyl)-6-oxopyridazin-3-yl]oxy-N-cyclohexylpropanamide
CID 92881198

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 138657331) is 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is Cc1ccc(Cl)cc1N1C(=O)c2nc(Br)n(C(C)C)c2C1C1CCCCC1.
What is the InChIKey of 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is WUONHJYURQVITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrClN3O/c1-12(2)25-19-17(24-21(25)22)20(27)26(16-11-15(23)10-9-13(16)3)18(19)14-7-5-4-6-8-14/h9-12,14,18H,4-8H2,1-3H3.
What are the key properties of 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 450.81 g/mol, XLogP of 6.47, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(5-chloro-2-methylphenyl)-4-cyclohexyl-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 138657331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).