2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione

C18H18N6O4 — CID 3926511

IUPAC2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
SMILESCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C18H18N6O4/c1-10(2)23-13(11-6-5-7-12(8-11)24(27)28)9-22-14-15(19-17(22)23)20(3)18(26)21(4)16(14)25/h5-10H,1-4H3
InChIKeyZSBWJQQSUPQLND-UHFFFAOYSA-N
MW382.38 g/mol
LogP1.84
Rot. Bonds3

About 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 3926511) has the molecular formula C18H18N6O4 and a molecular weight of 382.38 g/mol. Its IUPAC name is 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
PubChem CID3926511
Molecular FormulaC18H18N6O4
Molecular Weight382.38 g/mol
Exact Mass382.14
IUPAC Name2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
SMILESCC(C)n1c(-c2cccc([N+](=O)[O-])c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C18H18N6O4/c1-10(2)23-13(11-6-5-7-12(8-11)24(27)28)9-22-14-15(19-17(22)23)20(3)18(26)21(4)16(14)25/h5-10H,1-4H3
InChIKeyZSBWJQQSUPQLND-UHFFFAOYSA-N
XLogP1.84
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3672259
6-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 4061341
6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3730617
2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 40908004
2,4-dimethyl-7-(4-nitrophenyl)-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 40908003
6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3438364
6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 1423481
2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione
CID 632112
6-(2-hydroxyphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1383251
6-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3738407
6-(3-hydroxypropyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3742536
6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 5301804

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione (CID 3926511) is 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione is CC(C)n1c(-c2cccc([N+](=O)[O-])c2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is ZSBWJQQSUPQLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O4/c1-10(2)23-13(11-6-5-7-12(8-11)24(27)28)9-22-14-15(19-17(22)23)20(3)18(26)21(4)16(14)25/h5-10H,1-4H3.
What are the key properties of 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 382.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3926511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).