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

C18H19N5O2 — CID 16614248

IUPAC4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(Cn2c(=O)c3c(nc4n(C)c(C)cn34)n(C)c2=O)c1
InChIInChI=1S/C18H19N5O2/c1-11-6-5-7-13(8-11)10-23-16(24)14-15(21(4)18(23)25)19-17-20(3)12(2)9-22(14)17/h5-9H,10H2,1-4H3
InChIKeyDYKSOUVRENLTFA-UHFFFAOYSA-N
MW337.38 g/mol
LogP1.35
Rot. Bonds2

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

4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (PubChem CID 16614248) has the molecular formula C18H19N5O2 and a molecular weight of 337.38 g/mol. Its IUPAC name is 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
PubChem CID16614248
Molecular FormulaC18H19N5O2
Molecular Weight337.38 g/mol
Exact Mass337.15
IUPAC Name4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
SMILESCc1cccc(Cn2c(=O)c3c(nc4n(C)c(C)cn34)n(C)c2=O)c1
InChIInChI=1S/C18H19N5O2/c1-11-6-5-7-13(8-11)10-23-16(24)14-15(21(4)18(23)25)19-17-20(3)12(2)9-22(14)17/h5-9H,10H2,1-4H3
InChIKeyDYKSOUVRENLTFA-UHFFFAOYSA-N
XLogP1.35
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-(1-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16811915
6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16616236
4,7-dimethyl-2-[(3-methylphenyl)methyl]-6H-purino[7,8-a]imidazole-1,3-dione
CID 16805031
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
2-[(2-chloro-6-fluorophenyl)methyl]-4,6,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4870493
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-6-(oxolan-2-ylmethyl)purino[7,8-a]imidazole-1,3-dione
CID 3163065
2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615445
4-[4,7,8-trimethyl-2-[(3-methylphenyl)methyl]-1,3-dioxopurino[7,8-a]imidazol-6-yl]benzenesulfonamide
CID 16626057

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione (CID 16614248) is 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is Cc1cccc(Cn2c(=O)c3c(nc4n(C)c(C)cn34)n(C)c2=O)c1.
What is the InChIKey of 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
The InChIKey is DYKSOUVRENLTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O2/c1-11-6-5-7-13(8-11)10-23-16(24)14-15(21(4)18(23)25)19-17-20(3)12(2)9-22(14)17/h5-9H,10H2,1-4H3.
What are the key properties of 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione?
4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione has a molecular weight of 337.38 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16614248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).