1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione

C11H14N8O2 — CID 61003885

IUPAC1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione
SMILESCn1cnnc1CNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14N8O2/c1-17-5-13-16-6(17)4-12-10-14-7-8(15-10)18(2)11(21)19(3)9(7)20/h5H,4H2,1-3H3,(H2,12,14,15)
InChIKeyXSPDEYWRRIWUOP-UHFFFAOYSA-N
MW290.29 g/mol
LogP-1.30
Rot. Bonds3

About 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione

1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione (PubChem CID 61003885) has the molecular formula C11H14N8O2 and a molecular weight of 290.29 g/mol. Its IUPAC name is 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione
PubChem CID61003885
Molecular FormulaC11H14N8O2
Molecular Weight290.29 g/mol
Exact Mass290.12
IUPAC Name1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione
SMILESCn1cnnc1CNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C
InChIInChI=1S/C11H14N8O2/c1-17-5-13-16-6(17)4-12-10-14-7-8(15-10)18(2)11(21)19(3)9(7)20/h5H,4H2,1-3H3,(H2,12,14,15)
InChIKeyXSPDEYWRRIWUOP-UHFFFAOYSA-N
XLogP-1.30
TPSA115.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.29
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione (CID 61003885) is 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione is Cn1cnnc1CNc1nc2c([nH]1)c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione?
The InChIKey is XSPDEYWRRIWUOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N8O2/c1-17-5-13-16-6(17)4-12-10-14-7-8(15-10)18(2)11(21)19(3)9(7)20/h5H,4H2,1-3H3,(H2,12,14,15).
What are the key properties of 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione?
1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione has a molecular weight of 290.29 g/mol, XLogP of -1.30, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[(4-methyl-1,2,4-triazol-3-yl)methylamino]-7H-purine-2,6-dione is sourced from PubChem (CID 61003885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).