4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione

C23H18N8O4 — CID 13238132

IUPAC4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(-c2ccccc2)c(/C=N/N=C/c2ccc([N+](=O)[O-])cc2)n2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C23H18N8O4/c1-28-18(15-6-4-3-5-7-15)17(13-25-24-12-14-8-10-16(11-9-14)31(34)35)30-19-20(26-22(28)30)29(2)23(33)27-21(19)32/h3-13H,1-2H3,(H,27,32,33)/b24-12+,25-13+
InChIKeyLEJLFYKABYHIAA-DWGHPKEWSA-N
MW470.45 g/mol
LogP2.24
Rot. Bonds5

About 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione

4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 13238132) has the molecular formula C23H18N8O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID13238132
Molecular FormulaC23H18N8O4
Molecular Weight470.45 g/mol
Exact Mass470.15
IUPAC Name4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(-c2ccccc2)c(/C=N/N=C/c2ccc([N+](=O)[O-])cc2)n2c3c(=O)[nH]c(=O)n(C)c3nc12
InChIInChI=1S/C23H18N8O4/c1-28-18(15-6-4-3-5-7-15)17(13-25-24-12-14-8-10-16(11-9-14)31(34)35)30-19-20(26-22(28)30)29(2)23(33)27-21(19)32/h3-13H,1-2H3,(H,27,32,33)/b24-12+,25-13+
InChIKeyLEJLFYKABYHIAA-DWGHPKEWSA-N
XLogP2.24
TPSA144.95 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
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

8-[[[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinylidene]methyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 154734890
8-[(E)-hydrazinylidenemethyl]-4,6-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 13238127
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
8-bromo-3-methyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 1108706
7-[(2S)-2-hydroxy-3-propan-2-yloxypropyl]-3-methyl-8-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 93007767
3,7-dimethyl-8-nitropurine-2,6-dione
CID 4655815
8-[2-[2-chloro-3-(4-nitrophenyl)prop-2-enylidene]hydrazinyl]-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 3452510
3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]-7-(2-phenoxyethyl)purine-2,6-dione
CID 3779712
7-butyl-3-methyl-8-[2-[(3-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 3102119
8-(2-benzylidenehydrazinyl)-7-ethyl-3-methylpurine-2,6-dione
CID 5149414
2-[(2E)-2-[(4-nitrophenyl)methylidene]hydrazinyl]-3H-quinazolin-4-one
CID 135697078
1-methyl-4-(4-nitrophenyl)-2,5-diphenylimidazole
CID 53243899

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 13238132) is 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cn1c(-c2ccccc2)c(/C=N/N=C/c2ccc([N+](=O)[O-])cc2)n2c3c(=O)[nH]c(=O)n(C)c3nc12.
What is the InChIKey of 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is LEJLFYKABYHIAA-DWGHPKEWSA-N. The full InChI is InChI=1S/C23H18N8O4/c1-28-18(15-6-4-3-5-7-15)17(13-25-24-12-14-8-10-16(11-9-14)31(34)35)30-19-20(26-22(28)30)29(2)23(33)27-21(19)32/h3-13H,1-2H3,(H,27,32,33)/b24-12+,25-13+.
What are the key properties of 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione?
4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 470.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-8-[(E)-[(E)-(4-nitrophenyl)methylidenehydrazinylidene]methyl]-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 13238132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).