2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione

C15H11N5O4S — CID 632112

IUPAC2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione
SMILESCn1c(=O)c2c(nc3sc(-c4ccc([N+](=O)[O-])cc4)cn32)n(C)c1=O
InChIInChI=1S/C15H11N5O4S/c1-17-12-11(13(21)18(2)15(17)22)19-7-10(25-14(19)16-12)8-3-5-9(6-4-8)20(23)24/h3-7H,1-2H3
InChIKeyDWLKDEHAIOJQMU-UHFFFAOYSA-N
MW357.35 g/mol
LogP1.52
Rot. Bonds2

About 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione

2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione (PubChem CID 632112) has the molecular formula C15H11N5O4S and a molecular weight of 357.35 g/mol. Its IUPAC name is 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione.

Molecular Properties

Compound Name2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione
PubChem CID632112
Molecular FormulaC15H11N5O4S
Molecular Weight357.35 g/mol
Exact Mass357.05
IUPAC Name2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione
SMILESCn1c(=O)c2c(nc3sc(-c4ccc([N+](=O)[O-])cc4)cn32)n(C)c1=O
InChIInChI=1S/C15H11N5O4S/c1-17-12-11(13(21)18(2)15(17)22)19-7-10(25-14(19)16-12)8-3-5-9(6-4-8)20(23)24/h3-7H,1-2H3
InChIKeyDWLKDEHAIOJQMU-UHFFFAOYSA-N
XLogP1.52
TPSA104.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 51.52
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-[(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-(2,5-dimethylphenyl)-2,4-dimethyl-7-(4-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 1423481
2,4-dimethyl-7-(3-nitrophenyl)-6-propan-2-ylpurino[7,8-a]imidazole-1,3-dione
CID 3926511
1,3-dimethyl-5-(4-nitrophenyl)-6H-pyrimido[4,5-d]pyrimidine-2,4,7-trione
CID 137273086
2-(4-nitrophenyl)imidazo[2,1-b][1,3]thiazole
CID 20850051
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
1,3-dimethyl-5-(4-nitrophenyl)-7-phenylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 154716998
6-[4-(dimethylamino)phenyl]-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3730617
8-(4-tert-butylphenoxy)-1,3-dimethyl-7-[(4-nitrophenyl)methyl]purine-2,6-dione
CID 5181343
6-(4-ethoxyphenyl)-2,4-dimethyl-7-(3-nitrophenyl)purino[7,8-a]imidazole-1,3-dione
CID 3438364

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione?
The IUPAC name of 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione (CID 632112) is 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione.
What is the SMILES notation for 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione?
The canonical SMILES for 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione is Cn1c(=O)c2c(nc3sc(-c4ccc([N+](=O)[O-])cc4)cn32)n(C)c1=O.
What is the InChIKey of 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione?
The InChIKey is DWLKDEHAIOJQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N5O4S/c1-17-12-11(13(21)18(2)15(17)22)19-7-10(25-14(19)16-12)8-3-5-9(6-4-8)20(23)24/h3-7H,1-2H3.
What are the key properties of 2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione?
2,4-dimethyl-7-(4-nitrophenyl)purino[8,7-b][1,3]thiazole-1,3-dione has a molecular weight of 357.35 g/mol, XLogP of 1.52, 2 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)purino[8,7-b][1,3]thiazole-1,3-dione is sourced from PubChem (CID 632112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).