3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole

C14H18N6O — CID 126934065

IUPAC3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole
SMILESCc1cncnc1N1CC2CN(Cc3cnon3)CC2C1
InChIInChI=1S/C14H18N6O/c1-10-2-15-9-16-14(10)20-6-11-4-19(5-12(11)7-20)8-13-3-17-21-18-13/h2-3,9,11-12H,4-8H2,1H3
InChIKeyYBWUGVYLXUMGPM-UHFFFAOYSA-N
MW286.34 g/mol
LogP0.74
Rot. Bonds3

About 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole

3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole (PubChem CID 126934065) has the molecular formula C14H18N6O and a molecular weight of 286.34 g/mol. Its IUPAC name is 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole.

Molecular Properties

Compound Name3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole
PubChem CID126934065
Molecular FormulaC14H18N6O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole
SMILESCc1cncnc1N1CC2CN(Cc3cnon3)CC2C1
InChIInChI=1S/C14H18N6O/c1-10-2-15-9-16-14(10)20-6-11-4-19(5-12(11)7-20)8-13-3-17-21-18-13/h2-3,9,11-12H,4-8H2,1H3
InChIKeyYBWUGVYLXUMGPM-UHFFFAOYSA-N
XLogP0.74
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 50.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole?
The IUPAC name of 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole (CID 126934065) is 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole.
What is the SMILES notation for 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole?
The canonical SMILES for 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole is Cc1cncnc1N1CC2CN(Cc3cnon3)CC2C1.
What is the InChIKey of 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole?
The InChIKey is YBWUGVYLXUMGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6O/c1-10-2-15-9-16-14(10)20-6-11-4-19(5-12(11)7-20)8-13-3-17-21-18-13/h2-3,9,11-12H,4-8H2,1H3.
What are the key properties of 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole?
3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole has a molecular weight of 286.34 g/mol, XLogP of 0.74, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(5-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methyl]-1,2,5-oxadiazole is sourced from PubChem (CID 126934065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).