6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

C16H15N3O4 — CID 665179

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2cn(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O
InChIInChI=1S/C16H15N3O4/c1-17-12-9-19(8-11(12)15(20)18(2)16(17)21)10-3-4-13-14(7-10)23-6-5-22-13/h3-4,7-9H,5-6H2,1-2H3
InChIKeyZRZBLUDIIPVOCK-UHFFFAOYSA-N
MW313.31 g/mol
LogP0.80
Rot. Bonds1

About 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione

6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (PubChem CID 665179) has the molecular formula C16H15N3O4 and a molecular weight of 313.31 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
PubChem CID665179
Molecular FormulaC16H15N3O4
Molecular Weight313.31 g/mol
Exact Mass313.11
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione
SMILESCn1c(=O)c2cn(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O
InChIInChI=1S/C16H15N3O4/c1-17-12-9-19(8-11(12)15(20)18(2)16(17)21)10-3-4-13-14(7-10)23-6-5-22-13/h3-4,7-9H,5-6H2,1-2H3
InChIKeyZRZBLUDIIPVOCK-UHFFFAOYSA-N
XLogP0.80
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione (CID 665179) is 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is Cn1c(=O)c2cn(-c3ccc4c(c3)OCCO4)cc2n(C)c1=O.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
The InChIKey is ZRZBLUDIIPVOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4/c1-17-12-9-19(8-11(12)15(20)18(2)16(17)21)10-3-4-13-14(7-10)23-6-5-22-13/h3-4,7-9H,5-6H2,1-2H3.
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione?
6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione has a molecular weight of 313.31 g/mol, XLogP of 0.80, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethylpyrrolo[3,4-d]pyrimidine-2,4-dione is sourced from PubChem (CID 665179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).