1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione

C11H14N6O3 — CID 90906657

IUPAC1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione
SMILESCc1nc(CN2CNc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C11H14N6O3/c1-6-13-7(14-20-6)4-17-5-12-9-8(17)10(18)16(3)11(19)15(9)2/h12H,4-5H2,1-3H3
InChIKeyLKVWIMUEJNHECO-UHFFFAOYSA-N
MW278.27 g/mol
LogP-0.83
Rot. Bonds2

About 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione

1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione (PubChem CID 90906657) has the molecular formula C11H14N6O3 and a molecular weight of 278.27 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione
PubChem CID90906657
Molecular FormulaC11H14N6O3
Molecular Weight278.27 g/mol
Exact Mass278.11
IUPAC Name1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione
SMILESCc1nc(CN2CNc3c2c(=O)n(C)c(=O)n3C)no1
InChIInChI=1S/C11H14N6O3/c1-6-13-7(14-20-6)4-17-5-12-9-8(17)10(18)16(3)11(19)15(9)2/h12H,4-5H2,1-3H3
InChIKeyLKVWIMUEJNHECO-UHFFFAOYSA-N
XLogP-0.83
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-0.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione (CID 90906657) is 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione is Cc1nc(CN2CNc3c2c(=O)n(C)c(=O)n3C)no1.
What is the InChIKey of 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione?
The InChIKey is LKVWIMUEJNHECO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N6O3/c1-6-13-7(14-20-6)4-17-5-12-9-8(17)10(18)16(3)11(19)15(9)2/h12H,4-5H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione?
1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione has a molecular weight of 278.27 g/mol, XLogP of -0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-8,9-dihydropurine-2,6-dione is sourced from PubChem (CID 90906657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).