7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H22ClF3N4O6 — CID 90402333

IUPAC7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCOc1cc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)ccc1Cl
InChIInChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)31(23(30)35)9-4-10-33)32(13-14-7-8-17(25)18(11-14)36-2)22(29-20)37-15-5-3-6-16(12-15)38-24(26,27)28/h3,5-8,11-12,33H,4,9-10,13H2,1-2H3
InChIKeyLIWKKUSXBSYSMD-UHFFFAOYSA-N
MW554.91 g/mol
LogP3.68
Rot. Bonds9

About 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402333) has the molecular formula C24H22ClF3N4O6 and a molecular weight of 554.91 g/mol. Its IUPAC name is 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402333
Molecular FormulaC24H22ClF3N4O6
Molecular Weight554.91 g/mol
Exact Mass554.12
IUPAC Name7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCOc1cc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)ccc1Cl
InChIInChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)31(23(30)35)9-4-10-33)32(13-14-7-8-17(25)18(11-14)36-2)22(29-20)37-15-5-3-6-16(12-15)38-24(26,27)28/h3,5-8,11-12,33H,4,9-10,13H2,1-2H3
InChIKeyLIWKKUSXBSYSMD-UHFFFAOYSA-N
XLogP3.68
TPSA109.74 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.91
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402333) is 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is COc1cc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(CCCO)c(=O)n3C)ccc1Cl.
What is the InChIKey of 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is LIWKKUSXBSYSMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF3N4O6/c1-30-20-19(21(34)31(23(30)35)9-4-10-33)32(13-14-7-8-17(25)18(11-14)36-2)22(29-20)37-15-5-3-6-16(12-15)38-24(26,27)28/h3,5-8,11-12,33H,4,9-10,13H2,1-2H3.
What are the key properties of 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 554.91 g/mol, XLogP of 3.68, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chloro-3-methoxyphenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).