4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione

C16H15N5O2 — CID 4886803

IUPAC4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-n2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C16H15N5O2/c1-9-4-6-11(7-5-9)21-10(2)8-20-12-13(17-15(20)21)19(3)16(23)18-14(12)22/h4-8H,1-3H3,(H,18,22,23)
InChIKeyAPXMSJVAMXFLFO-UHFFFAOYSA-N
MW309.33 g/mol
LogP1.28
Rot. Bonds1

About 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 4886803) has the molecular formula C16H15N5O2 and a molecular weight of 309.33 g/mol. Its IUPAC name is 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID4886803
Molecular FormulaC16H15N5O2
Molecular Weight309.33 g/mol
Exact Mass309.12
IUPAC Name4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-n2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1
InChIInChI=1S/C16H15N5O2/c1-9-4-6-11(7-5-9)21-10(2)8-20-12-13(17-15(20)21)19(3)16(23)18-14(12)22/h4-8H,1-3H3,(H,18,22,23)
InChIKeyAPXMSJVAMXFLFO-UHFFFAOYSA-N
XLogP1.28
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

6-(2-hydroxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4886508
6-(2-aminophenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4891461
6-(4-chlorophenyl)-7-(4-fluorophenyl)-4-methylpurino[7,8-a]imidazole-1,3-dione
CID 16812064
6-(5-chloro-2-methoxyphenyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4971517
6-(4-butylphenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 16623802
6-(4-bromophenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892656
methyl 2-[4,7-dimethyl-6-(4-methylphenyl)-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 16797990
6-(4-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 18289612
6-[(2-chlorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 4895297
6-(3-chlorophenyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 4894417
6-[2-(4-ethylpiperazin-1-yl)ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16812228
6-[2-[4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl]ethyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 30647746

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (CID 4886803) is 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is Cc1ccc(-n2c(C)cn3c4c(=O)[nH]c(=O)n(C)c4nc23)cc1.
What is the InChIKey of 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is APXMSJVAMXFLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O2/c1-9-4-6-11(7-5-9)21-10(2)8-20-12-13(17-15(20)21)19(3)16(23)18-14(12)22/h4-8H,1-3H3,(H,18,22,23).
What are the key properties of 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 309.33 g/mol, XLogP of 1.28, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-6-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 4886803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).