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

C20H14ClF3N4O4 — CID 90403285

IUPAC7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C20H14ClF3N4O4/c1-27-17(29)15-16(25-18(27)30)26-19(28(15)10-11-5-7-12(21)8-6-11)31-13-3-2-4-14(9-13)32-20(22,23)24/h2-9H,10H2,1H3,(H,25,30)
InChIKeyDHXGHODRCDGOIQ-UHFFFAOYSA-N
MW466.80 g/mol
LogP3.82
Rot. Bonds5

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

7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione (PubChem CID 90403285) has the molecular formula C20H14ClF3N4O4 and a molecular weight of 466.80 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
PubChem CID90403285
Molecular FormulaC20H14ClF3N4O4
Molecular Weight466.80 g/mol
Exact Mass466.07
IUPAC Name7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione
SMILESCn1c(=O)[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c1=O
InChIInChI=1S/C20H14ClF3N4O4/c1-27-17(29)15-16(25-18(27)30)26-19(28(15)10-11-5-7-12(21)8-6-11)31-13-3-2-4-14(9-13)32-20(22,23)24/h2-9H,10H2,1H3,(H,25,30)
InChIKeyDHXGHODRCDGOIQ-UHFFFAOYSA-N
XLogP3.82
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.80
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione (CID 90403285) is 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione is Cn1c(=O)[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
The InChIKey is DHXGHODRCDGOIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClF3N4O4/c1-27-17(29)15-16(25-18(27)30)26-19(28(15)10-11-5-7-12(21)8-6-11)31-13-3-2-4-14(9-13)32-20(22,23)24/h2-9H,10H2,1H3,(H,25,30).
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione has a molecular weight of 466.80 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione is sourced from PubChem (CID 90403285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).