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

C23H19N5O4 — CID 1282214

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCCO5)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C23H19N5O4/c1-25-20-19(21(29)26(2)23(25)30)27-13-16(14-6-4-3-5-7-14)28(22(27)24-20)15-8-9-17-18(12-15)32-11-10-31-17/h3-9,12-13H,10-11H2,1-2H3
InChIKeyGXCRBVDFGIOPPY-UHFFFAOYSA-N
MW429.44 g/mol
LogP2.11
Rot. Bonds2

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

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 1282214) has the molecular formula C23H19N5O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
PubChem CID1282214
Molecular FormulaC23H19N5O4
Molecular Weight429.44 g/mol
Exact Mass429.14
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
SMILESCn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCCO5)c(-c4ccccc4)cn23)n(C)c1=O
InChIInChI=1S/C23H19N5O4/c1-25-20-19(21(29)26(2)23(25)30)27-13-16(14-6-4-3-5-7-14)28(22(27)24-20)15-8-9-17-18(12-15)32-11-10-31-17/h3-9,12-13H,10-11H2,1-2H3
InChIKeyGXCRBVDFGIOPPY-UHFFFAOYSA-N
XLogP2.11
TPSA84.69 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione (CID 1282214) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is Cn1c(=O)c2c(nc3n(-c4ccc5c(c4)OCCO5)c(-c4ccccc4)cn23)n(C)c1=O.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is GXCRBVDFGIOPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4/c1-25-20-19(21(29)26(2)23(25)30)27-13-16(14-6-4-3-5-7-14)28(22(27)24-20)15-8-9-17-18(12-15)32-11-10-31-17/h3-9,12-13H,10-11H2,1-2H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,4-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 429.44 g/mol, XLogP of 2.11, 2 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-dimethyl-7-phenylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 1282214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).