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

C24H20ClF3N4O5 — CID 90402681

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H20ClF3N4O5/c1-3-16(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)36-17-5-4-6-18(11-17)37-24(26,27)28/h4-11H,3,12-13H2,1-2H3
InChIKeyBVDPZNDTRICVRY-UHFFFAOYSA-N
MW536.89 g/mol
LogP4.27
Rot. Bonds8

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

7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402681) has the molecular formula C24H20ClF3N4O5 and a molecular weight of 536.89 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402681
Molecular FormulaC24H20ClF3N4O5
Molecular Weight536.89 g/mol
Exact Mass536.11
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCCC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H20ClF3N4O5/c1-3-16(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)36-17-5-4-6-18(11-17)37-24(26,27)28/h4-11H,3,12-13H2,1-2H3
InChIKeyBVDPZNDTRICVRY-UHFFFAOYSA-N
XLogP4.27
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.89
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402681) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CCC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is BVDPZNDTRICVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O5/c1-3-16(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)36-17-5-4-6-18(11-17)37-24(26,27)28/h4-11H,3,12-13H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 536.89 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(2-oxobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).