7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione

C21H16ClF3N4O3 — CID 90443863

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(C(F)(F)F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H16ClF3N4O3/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-3-7-14(22)8-4-12)19(26-17)32-15-9-5-13(6-10-15)21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyGRIASYRVVMYAPT-UHFFFAOYSA-N
MW464.83 g/mol
LogP3.95
Rot. Bonds4

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90443863) has the molecular formula C21H16ClF3N4O3 and a molecular weight of 464.83 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90443863
Molecular FormulaC21H16ClF3N4O3
Molecular Weight464.83 g/mol
Exact Mass464.09
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(C(F)(F)F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H16ClF3N4O3/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-3-7-14(22)8-4-12)19(26-17)32-15-9-5-13(6-10-15)21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyGRIASYRVVMYAPT-UHFFFAOYSA-N
XLogP3.95
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.83
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90443863) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(C(F)(F)F)cc3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is GRIASYRVVMYAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O3/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-3-7-14(22)8-4-12)19(26-17)32-15-9-5-13(6-10-15)21(23,24)25/h3-10H,11H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 464.83 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[4-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90443863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).