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

C23H20ClF3N4O5 — CID 90402497

IUPAC7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CC(O)CO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(34)31(22(29)35)11-16(33)12-32)30(10-13-5-7-15(24)8-6-13)21(28-19)36-17-4-2-3-14(9-17)23(25,26)27/h2-9,16,32-33H,10-12H2,1H3
InChIKeyWVZINIZPFWBLDK-UHFFFAOYSA-N
MW524.88 g/mol
LogP2.76
Rot. Bonds7

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

7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 90402497) has the molecular formula C23H20ClF3N4O5 and a molecular weight of 524.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID90402497
Molecular FormulaC23H20ClF3N4O5
Molecular Weight524.88 g/mol
Exact Mass524.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(CC(O)CO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(34)31(22(29)35)11-16(33)12-32)30(10-13-5-7-15(24)8-6-13)21(28-19)36-17-4-2-3-14(9-17)23(25,26)27/h2-9,16,32-33H,10-12H2,1H3
InChIKeyWVZINIZPFWBLDK-UHFFFAOYSA-N
XLogP2.76
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.88
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 90402497) is 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is Cn1c(=O)n(CC(O)CO)c(=O)c2c1nc(Oc1cccc(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is WVZINIZPFWBLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5/c1-29-19-18(20(34)31(22(29)35)11-16(33)12-32)30(10-13-5-7-15(24)8-6-13)21(28-19)36-17-4-2-3-14(9-17)23(25,26)27/h2-9,16,32-33H,10-12H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 524.88 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2,3-dihydroxypropyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).