5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole

C13H17N5O — CID 56721517

IUPAC5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole
SMILESCc1nc(N2Cc3cnc(CC(C)C)nc3C2)no1
InChIInChI=1S/C13H17N5O/c1-8(2)4-12-14-5-10-6-18(7-11(10)16-12)13-15-9(3)19-17-13/h5,8H,4,6-7H2,1-3H3
InChIKeyGSPOWTSXODIXPD-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.89
Rot. Bonds3

About 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole

5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole (PubChem CID 56721517) has the molecular formula C13H17N5O and a molecular weight of 259.31 g/mol. Its IUPAC name is 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole
PubChem CID56721517
Molecular FormulaC13H17N5O
Molecular Weight259.31 g/mol
Exact Mass259.14
IUPAC Name5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole
SMILESCc1nc(N2Cc3cnc(CC(C)C)nc3C2)no1
InChIInChI=1S/C13H17N5O/c1-8(2)4-12-14-5-10-6-18(7-11(10)16-12)13-15-9(3)19-17-13/h5,8H,4,6-7H2,1-3H3
InChIKeyGSPOWTSXODIXPD-UHFFFAOYSA-N
XLogP1.89
TPSA67.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole?
The IUPAC name of 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole (CID 56721517) is 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole?
The canonical SMILES for 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole is Cc1nc(N2Cc3cnc(CC(C)C)nc3C2)no1.
What is the InChIKey of 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole?
The InChIKey is GSPOWTSXODIXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O/c1-8(2)4-12-14-5-10-6-18(7-11(10)16-12)13-15-9(3)19-17-13/h5,8H,4,6-7H2,1-3H3.
What are the key properties of 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole?
5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole has a molecular weight of 259.31 g/mol, XLogP of 1.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-(2-methylpropyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-1,2,4-oxadiazole is sourced from PubChem (CID 56721517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).