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

C23H21N7O4 — CID 3730617

IUPAC6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCN(C)c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C23H21N7O4/c1-25(2)15-8-10-16(11-9-15)29-18(14-6-5-7-17(12-14)30(33)34)13-28-19-20(24-22(28)29)26(3)23(32)27(4)21(19)31/h5-13H,1-4H3
InChIKeyHVPOTCZKOHEHPC-UHFFFAOYSA-N
MW459.47 g/mol
LogP2.32
Rot. Bonds4

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

6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 3730617) has the molecular formula C23H21N7O4 and a molecular weight of 459.47 g/mol. Its IUPAC name is 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID3730617
Molecular FormulaC23H21N7O4
Molecular Weight459.47 g/mol
Exact Mass459.17
IUPAC Name6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCN(C)c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C23H21N7O4/c1-25(2)15-8-10-16(11-9-15)29-18(14-6-5-7-17(12-14)30(33)34)13-28-19-20(24-22(28)29)26(3)23(32)27(4)21(19)31/h5-13H,1-4H3
InChIKeyHVPOTCZKOHEHPC-UHFFFAOYSA-N
XLogP2.32
TPSA112.61 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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-(4-bromophenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 4061341
6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3438364
2,4-dimethyl-6-(2-methylphenyl)-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3672259
2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 3926511
7-(3-methoxyphenyl)-2,4-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1043797
6-(4-methoxyphenyl)-2,4-dimethyl-7-naphthalen-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 4987572
6-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 1423481
6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1039534
6-[4-(difluoromethoxy)phenyl]-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 35794921
N,N-dimethyl-4-[2-methyl-5-(3-nitrophenyl)pyrrol-1-yl]aniline
CID 91755727
6-(3-hydroxyphenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 5301804
7-(4-fluorophenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1045155

Frequently Asked Questions

What is the IUPAC name of 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione (CID 3730617) is 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is CN(C)c1ccc(-n2c(-c3cccc([N+](=O)[O-])c3)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is HVPOTCZKOHEHPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O4/c1-25(2)15-8-10-16(11-9-15)29-18(14-6-5-7-17(12-14)30(33)34)13-28-19-20(24-22(28)29)26(3)23(32)27(4)21(19)31/h5-13H,1-4H3.
What are the key properties of 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione?
6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 459.47 g/mol, XLogP of 2.32, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 3730617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).