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

C22H19BrN6O6 — CID 137073632

IUPAC1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)c(=O)[nH]c1=O
InChIInChI=1S/C22H19BrN6O6/c1-4-11-7-12(23)5-6-15(11)28-20(31)13(19(30)25-21(28)32)10-24-14-8-17-18(9-16(14)29(34)35)27(3)22(33)26(17)2/h5-10,31H,4H2,1-3H3,(H,25,30,32)/b24-10+
InChIKeyNUZIVUBCWQQBNO-YSURURNPSA-N
MW543.33 g/mol
LogP2.41
Rot. Bonds5

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

1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 137073632) has the molecular formula C22H19BrN6O6 and a molecular weight of 543.33 g/mol. Its IUPAC name is 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID137073632
Molecular FormulaC22H19BrN6O6
Molecular Weight543.33 g/mol
Exact Mass542.05
IUPAC Name1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
SMILESCCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)c(=O)[nH]c1=O
InChIInChI=1S/C22H19BrN6O6/c1-4-11-7-12(23)5-6-15(11)28-20(31)13(19(30)25-21(28)32)10-24-14-8-17-18(9-16(14)29(34)35)27(3)22(33)26(17)2/h5-10,31H,4H2,1-3H3,(H,25,30,32)/b24-10+
InChIKeyNUZIVUBCWQQBNO-YSURURNPSA-N
XLogP2.41
TPSA157.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.33
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-2-ethylphenyl)-5-[(5-chloro-2-hydroxyphenyl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073331
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]-4-methylbenzoic acid
CID 137074723
5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
CID 137070529
3-[[1-(4-bromo-2-ethylphenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoic acid
CID 137075405
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-2-ethylphenyl)-6-hydroxy-5-[(4-piperidin-1-ylsulfonylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 137074733
1-(4-bromo-2-ethylphenyl)-5-[[(3,4-dimethylphenyl)hydrazinylidene]methyl]-6-hydroxypyrimidine-2,4-dione
CID 137070604
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-ethylphenyl)-6-hydroxy-5-[[4-(morpholine-4-carbonyl)phenyl]iminomethyl]pyrimidine-2,4-dione
CID 137074559
1-(4-bromo-2,5-dimethylphenyl)-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137074225
5-[(4-bromo-2-chlorophenyl)iminomethyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 137070567
5-[[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]iminomethyl]-1-(2-ethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137070328

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione (CID 137073632) is 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is CCc1cc(Br)ccc1-n1c(O)c(/C=N/c2cc3c(cc2[N+](=O)[O-])n(C)c(=O)n3C)c(=O)[nH]c1=O.
What is the InChIKey of 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is NUZIVUBCWQQBNO-YSURURNPSA-N. The full InChI is InChI=1S/C22H19BrN6O6/c1-4-11-7-12(23)5-6-15(11)28-20(31)13(19(30)25-21(28)32)10-24-14-8-17-18(9-16(14)29(34)35)27(3)22(33)26(17)2/h5-10,31H,4H2,1-3H3,(H,25,30,32)/b24-10+.
What are the key properties of 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione?
1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 543.33 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 137073632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).