2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

C23H20N6O4 — CID 40908004

IUPAC2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
SMILESC[C@H](c1ccccc1)n1c(-c2ccc([N+](=O)[O-])cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C23H20N6O4/c1-14(15-7-5-4-6-8-15)28-18(16-9-11-17(12-10-16)29(32)33)13-27-19-20(24-22(27)28)25(2)23(31)26(3)21(19)30/h4-14H,1-3H3/t14-/m1/s1
InChIKeyLXGSWSIWPSFQLR-CQSZACIVSA-N
MW444.45 g/mol
LogP2.87
Rot. Bonds4

About 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione

2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 40908004) has the molecular formula C23H20N6O4 and a molecular weight of 444.45 g/mol. Its IUPAC name is 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID40908004
Molecular FormulaC23H20N6O4
Molecular Weight444.45 g/mol
Exact Mass444.15
IUPAC Name2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
SMILESC[C@H](c1ccccc1)n1c(-c2ccc([N+](=O)[O-])cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12
InChIInChI=1S/C23H20N6O4/c1-14(15-7-5-4-6-8-15)28-18(16-9-11-17(12-10-16)29(32)33)13-27-19-20(24-22(27)28)25(2)23(31)26(3)21(19)30/h4-14H,1-3H3/t14-/m1/s1
InChIKeyLXGSWSIWPSFQLR-CQSZACIVSA-N
XLogP2.87
TPSA109.37 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.45
LogP ≤ 52.87
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-7-(4-nitrophenyl)-6-[(1S)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 40908003
2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 3926511
6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 1423481
4,7-dimethyl-2-(2-methylpropyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione
CID 41418053
6-(2-hydroxy-2-phenylethyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3738407
2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3672259
2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione
CID 632112
6-ethyl-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 3162690
7-(4-bromophenyl)-6-(2-hydroxy-2-phenylethyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 3632003
6-[(2R)-2-hydroxy-2-phenylethyl]-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 1046095
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

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione (CID 40908004) is 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is C[C@H](c1ccccc1)n1c(-c2ccc([N+](=O)[O-])cc2)cn2c3c(=O)n(C)c(=O)n(C)c3nc12.
What is the InChIKey of 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is LXGSWSIWPSFQLR-CQSZACIVSA-N. The full InChI is InChI=1S/C23H20N6O4/c1-14(15-7-5-4-6-8-15)28-18(16-9-11-17(12-10-16)29(32)33)13-27-19-20(24-22(27)28)25(2)23(31)26(3)21(19)30/h4-14H,1-3H3/t14-/m1/s1.
What are the key properties of 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione?
2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 444.45 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-7-(4-nitrophenyl)-6-[(1R)-1-phenylethyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 40908004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).