6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

C18H17N5O4 — CID 7475808

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N5O4/c1-10-9-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)23(10)11-4-5-12-13(8-11)27-7-6-26-12/h4-5,8-9H,6-7H2,1-3H3
InChIKeyAJKBZMWCAVUZEF-UHFFFAOYSA-N
MW367.37 g/mol
LogP0.76
Rot. Bonds1

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 7475808) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID7475808
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C18H17N5O4/c1-10-9-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)23(10)11-4-5-12-13(8-11)27-7-6-26-12/h4-5,8-9H,6-7H2,1-3H3
InChIKeyAJKBZMWCAVUZEF-UHFFFAOYSA-N
XLogP0.76
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione with MolForge

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Related Compounds

6-(4-bromophenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 4892656
6-(1,3-benzodioxol-5-yl)-7-(4-methoxyphenyl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 5033350
6-(2-hydroxyphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 3162669
2,4,7-trimethyl-6-(3-prop-2-enoxyphenyl)purino[7,8-a]imidazole-1,3-dione
CID 17495709
6-(4-fluorophenyl)-4,7-dimethyl-2-(3-methylbutyl)purino[7,8-a]imidazole-1,3-dione
CID 7152019
6-(3,4-dimethylphenyl)-7-(furan-2-yl)-2,4-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16762582
6-(4-methoxyphenyl)-4,7-dimethyl-2-(2-morpholin-4-ylethyl)purino[7,8-a]imidazole-1,3-dione
CID 4891036
6-(2-hydroxyethyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione
CID 709796
4,7-dimethyl-2-(3-methylbutyl)-6-[4-(trifluoromethyl)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 16623923
7-(4-fluorophenyl)-2,4-dimethyl-6-(3-methylphenyl)purino[7,8-a]imidazole-1,3-dione
CID 1045155
6-(3-bromo-4-methylphenyl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
CID 1039534
2,4,7-trimethyl-6-[2-(2-oxopropoxy)phenyl]purino[7,8-a]imidazole-1,3-dione
CID 6485497

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione (CID 7475808) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(C)c(=O)n(C)c3nc2n1-c1ccc2c(c1)OCCO2.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is AJKBZMWCAVUZEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-10-9-22-14-15(20(2)18(25)21(3)16(14)24)19-17(22)23(10)11-4-5-12-13(8-11)27-7-6-26-12/h4-5,8-9H,6-7H2,1-3H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 367.37 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 7475808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).