5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

C22H20N6O6 — CID 137070529

IUPAC5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(/N=C/c3c(O)n(-c4ccccc4)c(=O)[nH]c3=O)cc21
InChIInChI=1S/C22H20N6O6/c1-3-25-17-10-15(16(28(33)34)11-18(17)26(4-2)22(25)32)23-12-14-19(29)24-21(31)27(20(14)30)13-8-6-5-7-9-13/h5-12,30H,3-4H2,1-2H3,(H,24,29,31)/b23-12+
InChIKeyDWQSCUVOZLLSFE-FSJBWODESA-N
MW464.44 g/mol
LogP2.05
Rot. Bonds6

About 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione

5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (PubChem CID 137070529) has the molecular formula C22H20N6O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
PubChem CID137070529
Molecular FormulaC22H20N6O6
Molecular Weight464.44 g/mol
Exact Mass464.14
IUPAC Name5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione
SMILESCCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(/N=C/c3c(O)n(-c4ccccc4)c(=O)[nH]c3=O)cc21
InChIInChI=1S/C22H20N6O6/c1-3-25-17-10-15(16(28(33)34)11-18(17)26(4-2)22(25)32)23-12-14-19(29)24-21(31)27(20(14)30)13-8-6-5-7-9-13/h5-12,30H,3-4H2,1-2H3,(H,24,29,31)/b23-12+
InChIKeyDWQSCUVOZLLSFE-FSJBWODESA-N
XLogP2.05
TPSA157.52 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 52.05
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

6-hydroxy-5-[(4-methoxy-2-nitrophenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2879727
1-(4-bromo-2-ethylphenyl)-5-[(1,3-dimethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxypyrimidine-2,4-dione
CID 137073632
5-[(6-bromo-1,3-diethyl-2-oxobenzimidazol-5-yl)iminomethyl]-1-(2,3-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 137073886
6-hydroxy-1-phenyl-5-[(2,4,6-trichlorophenyl)iminomethyl]pyrimidine-2,4-dione
CID 4124584
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 4583946
6-hydroxy-5-[(3-methylphenyl)iminomethyl]-1-phenylpyrimidine-2,4-dione
CID 2840891
1-(4-chlorophenyl)-6-hydroxy-5-[(2-methylphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844616
2-[[1-(3-chlorophenyl)-6-hydroxy-2,4-dioxopyrimidin-5-yl]methylideneamino]benzoate
CID 135830794
1-(4-fluorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844632
5-[(2-aminophenyl)iminomethyl]-1-(3,4-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 1414869
1-(3-chlorophenyl)-6-hydroxy-5-[(2-methoxyphenyl)iminomethyl]pyrimidine-2,4-dione
CID 2844628
6-hydroxy-1-(4-methoxyphenyl)-5-[(3-methyl-4-nitrophenyl)iminomethyl]pyrimidine-2,4-dione
CID 137070827

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The IUPAC name of 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione (CID 137070529) is 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is CCn1c(=O)n(CC)c2cc([N+](=O)[O-])c(/N=C/c3c(O)n(-c4ccccc4)c(=O)[nH]c3=O)cc21.
What is the InChIKey of 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
The InChIKey is DWQSCUVOZLLSFE-FSJBWODESA-N. The full InChI is InChI=1S/C22H20N6O6/c1-3-25-17-10-15(16(28(33)34)11-18(17)26(4-2)22(25)32)23-12-14-19(29)24-21(31)27(20(14)30)13-8-6-5-7-9-13/h5-12,30H,3-4H2,1-2H3,(H,24,29,31)/b23-12+.
What are the key properties of 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione?
5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione has a molecular weight of 464.44 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-diethyl-6-nitro-2-oxobenzimidazol-5-yl)iminomethyl]-6-hydroxy-1-phenylpyrimidine-2,4-dione is sourced from PubChem (CID 137070529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).