4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione

C17H17N5O2 — CID 16805031

IUPAC4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(Cn2c(=O)c3c(nc4[nH]c(C)cn43)n(C)c2=O)c1
InChIInChI=1S/C17H17N5O2/c1-10-5-4-6-12(7-10)9-22-15(23)13-14(20(3)17(22)24)19-16-18-11(2)8-21(13)16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyWUIGJDZYNLVNFS-UHFFFAOYSA-N
MW323.36 g/mol
LogP1.34
Rot. Bonds2

About 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione (PubChem CID 16805031) has the molecular formula C17H17N5O2 and a molecular weight of 323.36 g/mol. Its IUPAC name is 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione
PubChem CID16805031
Molecular FormulaC17H17N5O2
Molecular Weight323.36 g/mol
Exact Mass323.14
IUPAC Name4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(Cn2c(=O)c3c(nc4[nH]c(C)cn43)n(C)c2=O)c1
InChIInChI=1S/C17H17N5O2/c1-10-5-4-6-12(7-10)9-22-15(23)13-14(20(3)17(22)24)19-16-18-11(2)8-21(13)16/h4-8H,9H2,1-3H3,(H,18,19)
InChIKeyWUIGJDZYNLVNFS-UHFFFAOYSA-N
XLogP1.34
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione (CID 16805031) is 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione is Cc1cccc(Cn2c(=O)c3c(nc4[nH]c(C)cn43)n(C)c2=O)c1.
What is the InChIKey of 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione?
The InChIKey is WUIGJDZYNLVNFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O2/c1-10-5-4-6-12(7-10)9-22-15(23)13-14(20(3)17(22)24)19-16-18-11(2)8-21(13)16/h4-8H,9H2,1-3H3,(H,18,19).
What are the key properties of 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione?
4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione has a molecular weight of 323.36 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16805031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).