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

C24H24BrN5O4 — CID 137073886

IUPAC5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCn1c(=O)n(CC)c2cc(/N=C/c3c(O)n(-c4cccc(C)c4C)c(=O)[nH]c3=O)c(Br)cc21
InChIInChI=1S/C24H24BrN5O4/c1-5-28-19-10-16(25)17(11-20(19)29(6-2)24(28)34)26-12-15-21(31)27-23(33)30(22(15)32)18-9-7-8-13(3)14(18)4/h7-12,32H,5-6H2,1-4H3,(H,27,31,33)/b26-12+
InChIKeyKYLXASVDQRBMAA-RPPGKUMJSA-N
MW526.39 g/mol
LogP3.52
Rot. Bonds5

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

5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 137073886) has the molecular formula C24H24BrN5O4 and a molecular weight of 526.39 g/mol. Its IUPAC name is 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID137073886
Molecular FormulaC24H24BrN5O4
Molecular Weight526.39 g/mol
Exact Mass525.10
IUPAC Name5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCCn1c(=O)n(CC)c2cc(/N=C/c3c(O)n(-c4cccc(C)c4C)c(=O)[nH]c3=O)c(Br)cc21
InChIInChI=1S/C24H24BrN5O4/c1-5-28-19-10-16(25)17(11-20(19)29(6-2)24(28)34)26-12-15-21(31)27-23(33)30(22(15)32)18-9-7-8-13(3)14(18)4/h7-12,32H,5-6H2,1-4H3,(H,27,31,33)/b26-12+
InChIKeyKYLXASVDQRBMAA-RPPGKUMJSA-N
XLogP3.52
TPSA114.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.39
LogP ≤ 53.52
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-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137070492
1-(2,3-dimethylphenyl)-6-hydroxy-5-[(4-iodophenyl)iminomethyl]pyrimidine-2,4-dione
CID 135571552
5-[(6-bromo-1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073225
5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 137070529
5-(benzyliminomethyl)-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1416482
5-bromo-6-[[2-(4-bromo-2,3-dimethylphenyl)-5-methyl-3-oxo-1H-pyrazol-4-yl]methylideneamino]-1,3-diethylbenzimidazol-2-one
CID 137074885
5-[(2-ethoxyphenyl)iminomethyl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 135784312
5-[(2,6-dimethylphenyl)iminomethyl]-6-hydroxy-1-naphthalen-1-ylpyrimidine-2,4-dione
CID 137073863
6-[[1-(2,3-dimethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-6-azatetracyclo[6.5.2.04,15.011,14]pentadeca-1(14),2,4(15),8,10-pentaene-5,7-dione
CID 4022001
6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 1377896
1-(2,3-dimethylphenyl)-5-ethyl-6-hydroxypyrimidine-2,4-dione
CID 112598557
1-(4-bromo-2,3-dimethylphenyl)-5-[[6-(dimethylamino)-2-oxo-1,3-dihydrobenzimidazol-5-yl]iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074171

Frequently Asked Questions

What is the IUPAC name of 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione (CID 137073886) is 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is CCn1c(=O)n(CC)c2cc(/N=C/c3c(O)n(-c4cccc(C)c4C)c(=O)[nH]c3=O)c(Br)cc21.
What is the InChIKey of 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is KYLXASVDQRBMAA-RPPGKUMJSA-N. The full InChI is InChI=1S/C24H24BrN5O4/c1-5-28-19-10-16(25)17(11-20(19)29(6-2)24(28)34)26-12-15-21(31)27-23(33)30(22(15)32)18-9-7-8-13(3)14(18)4/h7-12,32H,5-6H2,1-4H3,(H,27,31,33)/b26-12+.
What are the key properties of 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione?
5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 526.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137073886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).