2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

C21H24BrClN4O2 — CID 86703191

IUPAC2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC(C)n1c(Br)cc2c1C(c1ccc(Cl)cc1)N(C1CN(C)C(=O)N(C)C1)C2=O
InChIInChI=1S/C21H24BrClN4O2/c1-12(2)26-17(22)9-16-19(26)18(13-5-7-14(23)8-6-13)27(20(16)28)15-10-24(3)21(29)25(4)11-15/h5-9,12,15,18H,10-11H2,1-4H3
InChIKeyZRRKUUQPCAGIBJ-UHFFFAOYSA-N
MW479.81 g/mol
LogP4.40
Rot. Bonds3

About 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one

2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (PubChem CID 86703191) has the molecular formula C21H24BrClN4O2 and a molecular weight of 479.81 g/mol. Its IUPAC name is 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.

Molecular Properties

Compound Name2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
PubChem CID86703191
Molecular FormulaC21H24BrClN4O2
Molecular Weight479.81 g/mol
Exact Mass478.08
IUPAC Name2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
SMILESCC(C)n1c(Br)cc2c1C(c1ccc(Cl)cc1)N(C1CN(C)C(=O)N(C)C1)C2=O
InChIInChI=1S/C21H24BrClN4O2/c1-12(2)26-17(22)9-16-19(26)18(13-5-7-14(23)8-6-13)27(20(16)28)15-10-24(3)21(29)25(4)11-15/h5-9,12,15,18H,10-11H2,1-4H3
InChIKeyZRRKUUQPCAGIBJ-UHFFFAOYSA-N
XLogP4.40
TPSA48.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.81
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703173
2-bromo-6-(4-chloro-2-methylphenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703183
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-[2-bromo-5-(2,5-dimethylpyrazol-3-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703146
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-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]-2-fluorobenzonitrile
CID 86703153
2-(4-chlorophenyl)-1-cyclopentyl-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108641760
4-[2-bromo-5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-1-(1-methoxypropan-2-yl)-4-oxo-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 123953498
tert-butyl 4-[4-(4-chlorophenyl)-2-(2-methoxy-6-oxo-1H-pyrimidin-5-yl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-5-yl]cyclohexane-1-carboxylate
CID 137301307
2-(2,4-dimethoxypyrimidin-5-yl)-5-(4-hydroxycyclohexyl)-6-phenyl-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 123592102
3-(5-bromo-1-benzofuran-2-carbonyl)-2-(4-chlorophenyl)-1-cyclopentyl-4-hydroxy-2H-pyrrol-5-one
CID 108641778
4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703209

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The IUPAC name of 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one (CID 86703191) is 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one.
What is the SMILES notation for 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The canonical SMILES for 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is CC(C)n1c(Br)cc2c1C(c1ccc(Cl)cc1)N(C1CN(C)C(=O)N(C)C1)C2=O.
What is the InChIKey of 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
The InChIKey is ZRRKUUQPCAGIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrClN4O2/c1-12(2)26-17(22)9-16-19(26)18(13-5-7-14(23)8-6-13)27(20(16)28)15-10-24(3)21(29)25(4)11-15/h5-9,12,15,18H,10-11H2,1-4H3.
What are the key properties of 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one?
2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one has a molecular weight of 479.81 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-6-(4-chlorophenyl)-5-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one is sourced from PubChem (CID 86703191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).