1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione

C10H7F3N6O3 — CID 137105804

IUPAC1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3nnc(C(F)(F)F)o3)nc2n(C)c1=O
InChIInChI=1S/C10H7F3N6O3/c1-18-5-3(7(20)19(2)9(18)21)14-4(15-5)6-16-17-8(22-6)10(11,12)13/h1-2H3,(H,14,15)
InChIKeyCZGWTAZHAHTCTE-UHFFFAOYSA-N
MW316.20 g/mol
LogP0.03
Rot. Bonds1

About 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione

1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione (PubChem CID 137105804) has the molecular formula C10H7F3N6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione
PubChem CID137105804
Molecular FormulaC10H7F3N6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Name1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(-c3nnc(C(F)(F)F)o3)nc2n(C)c1=O
InChIInChI=1S/C10H7F3N6O3/c1-18-5-3(7(20)19(2)9(18)21)14-4(15-5)6-16-17-8(22-6)10(11,12)13/h1-2H3,(H,14,15)
InChIKeyCZGWTAZHAHTCTE-UHFFFAOYSA-N
XLogP0.03
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 50.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione (CID 137105804) is 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(-c3nnc(C(F)(F)F)o3)nc2n(C)c1=O.
What is the InChIKey of 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione?
The InChIKey is CZGWTAZHAHTCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N6O3/c1-18-5-3(7(20)19(2)9(18)21)14-4(15-5)6-16-17-8(22-6)10(11,12)13/h1-2H3,(H,14,15).
What are the key properties of 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione has a molecular weight of 316.20 g/mol, XLogP of 0.03, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]-7H-purine-2,6-dione is sourced from PubChem (CID 137105804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).