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

C17H12ClF3N6O3 — CID 32763041

IUPAC8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)n(C)c1=O
InChIInChI=1S/C17H12ClF3N6O3/c1-25-13-11(14(28)26(2)16(25)29)27(15(18)23-13)7-10-22-12(24-30-10)8-3-5-9(6-4-8)17(19,20)21/h3-6H,7H2,1-2H3
InChIKeyPWHKWTYUBYTNMQ-UHFFFAOYSA-N
MW440.77 g/mol
LogP2.20
Rot. Bonds3

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

8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione (PubChem CID 32763041) has the molecular formula C17H12ClF3N6O3 and a molecular weight of 440.77 g/mol. Its IUPAC name is 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione
PubChem CID32763041
Molecular FormulaC17H12ClF3N6O3
Molecular Weight440.77 g/mol
Exact Mass440.06
IUPAC Name8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)n(C)c1=O
InChIInChI=1S/C17H12ClF3N6O3/c1-25-13-11(14(28)26(2)16(25)29)27(15(18)23-13)7-10-22-12(24-30-10)8-3-5-9(6-4-8)17(19,20)21/h3-6H,7H2,1-2H3
InChIKeyPWHKWTYUBYTNMQ-UHFFFAOYSA-N
XLogP2.20
TPSA100.74 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.77
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione?
The IUPAC name of 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione (CID 32763041) is 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione?
The canonical SMILES for 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione is Cn1c(=O)c2c(nc(Cl)n2Cc2nc(-c3ccc(C(F)(F)F)cc3)no2)n(C)c1=O.
What is the InChIKey of 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione?
The InChIKey is PWHKWTYUBYTNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF3N6O3/c1-25-13-11(14(28)26(2)16(25)29)27(15(18)23-13)7-10-22-12(24-30-10)8-3-5-9(6-4-8)17(19,20)21/h3-6H,7H2,1-2H3.
What are the key properties of 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione?
8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione has a molecular weight of 440.77 g/mol, XLogP of 2.20, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,3-dimethyl-7-[[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]methyl]purine-2,6-dione is sourced from PubChem (CID 32763041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).