1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

C22H20BrN5O4 — CID 137074225

IUPAC1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1cc(-n2c(O)c(/C=N/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)[nH]c2=O)c(C)cc1Br
InChIInChI=1S/C22H20BrN5O4/c1-11-8-17(12(2)7-15(11)23)28-20(30)14(19(29)25-21(28)31)10-24-13-5-6-16-18(9-13)27(4)22(32)26(16)3/h5-10,30H,1-4H3,(H,25,29,31)/b24-10+
InChIKeyOSGJEESUJZSYGK-YSURURNPSA-N
MW498.34 g/mol
LogP2.55
Rot. Bonds3

About 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione

1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 137074225) has the molecular formula C22H20BrN5O4 and a molecular weight of 498.34 g/mol. Its IUPAC name is 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID137074225
Molecular FormulaC22H20BrN5O4
Molecular Weight498.34 g/mol
Exact Mass497.07
IUPAC Name1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCc1cc(-n2c(O)c(/C=N/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)[nH]c2=O)c(C)cc1Br
InChIInChI=1S/C22H20BrN5O4/c1-11-8-17(12(2)7-15(11)23)28-20(30)14(19(29)25-21(28)31)10-24-13-5-6-16-18(9-13)27(4)22(32)26(16)3/h5-10,30H,1-4H3,(H,25,29,31)/b24-10+
InChIKeyOSGJEESUJZSYGK-YSURURNPSA-N
XLogP2.55
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.34
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073225
1-(4-bromo-2,5-dimethylphenyl)-5-[[4-(4-bromo-3,5-dimethylpyrazol-1-yl)-3-methoxyphenyl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073273
1-(4-bromo-2,3-dimethylphenyl)-5-[(3-chloro-4-methylphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137070839
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1-(2,4,6-trimethylphenyl)pyrimidine-2,4-dione
CID 137070493
1-(4-bromo-2-methylphenyl)-5-[(4-fluorophenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 3312623
1-[[1-(4-bromo-2,5-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylidene]-3-(4-methylphenyl)urea
CID 137073957
1-(2,4-dimethylphenyl)-6-hydroxy-5-[(4-hydroxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4647898
1-(4-bromo-2-methylphenyl)-5-[[1,3-dimethyl-2-oxo-6-(4-phenylpiperazin-1-yl)benzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137075386
1-(4-bromo-3-methylphenyl)-6-hydroxy-5-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)iminomethyl]pyrimidine-2,4-dione
CID 4150796
4-[[1-(4-bromo-2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-hydroxybenzoic acid
CID 137073754
5-[[1-(4-bromo-3-methylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-2-chlorobenzoic acid
CID 137075011
5-[(4-bromo-3-methylphenyl)iminomethyl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 137035530

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 137074225) is 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is Cc1cc(-n2c(O)c(/C=N/c3ccc4c(c3)n(C)c(=O)n4C)c(=O)[nH]c2=O)c(C)cc1Br.
What is the InChIKey of 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is OSGJEESUJZSYGK-YSURURNPSA-N. The full InChI is InChI=1S/C22H20BrN5O4/c1-11-8-17(12(2)7-15(11)23)28-20(30)14(19(29)25-21(28)31)10-24-13-5-6-16-18(9-13)27(4)22(32)26(16)3/h5-10,30H,1-4H3,(H,25,29,31)/b24-10+.
What are the key properties of 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 498.34 g/mol, XLogP of 2.55, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137074225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).