2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

C21H24N4O3 — CID 126933296

IUPAC2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1ncnc(N2CC3CN(C(=O)c4cccc5c4OCCO5)CC3C2)c1C
InChIInChI=1S/C21H24N4O3/c1-13-14(2)22-12-23-20(13)24-8-15-10-25(11-16(15)9-24)21(26)17-4-3-5-18-19(17)28-7-6-27-18/h3-5,12,15-16H,6-11H2,1-2H3
InChIKeyOIYLFBQAIAHPEE-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.07
Rot. Bonds2

About 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone

2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (PubChem CID 126933296) has the molecular formula C21H24N4O3 and a molecular weight of 380.45 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
PubChem CID126933296
Molecular FormulaC21H24N4O3
Molecular Weight380.45 g/mol
Exact Mass380.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
SMILESCc1ncnc(N2CC3CN(C(=O)c4cccc5c4OCCO5)CC3C2)c1C
InChIInChI=1S/C21H24N4O3/c1-13-14(2)22-12-23-20(13)24-8-15-10-25(11-16(15)9-24)21(26)17-4-3-5-18-19(17)28-7-6-27-18/h3-5,12,15-16H,6-11H2,1-2H3
InChIKeyOIYLFBQAIAHPEE-UHFFFAOYSA-N
XLogP2.07
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone (CID 126933296) is 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is Cc1ncnc(N2CC3CN(C(=O)c4cccc5c4OCCO5)CC3C2)c1C.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
The InChIKey is OIYLFBQAIAHPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3/c1-13-14(2)22-12-23-20(13)24-8-15-10-25(11-16(15)9-24)21(26)17-4-3-5-18-19(17)28-7-6-27-18/h3-5,12,15-16H,6-11H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone?
2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone has a molecular weight of 380.45 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-5-yl-[2-(5,6-dimethylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone is sourced from PubChem (CID 126933296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).