7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C24H17ClF3N5O5 — CID 90402473

IUPAC7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccno2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClF3N5O5/c1-31-20-19(21(34)33(23(31)35)13-18-9-10-29-38-18)32(12-14-5-7-15(25)8-6-14)22(30-20)36-16-3-2-4-17(11-16)37-24(26,27)28/h2-11H,12-13H2,1H3
InChIKeyVLZUKGHYXWRIDM-UHFFFAOYSA-N
MW547.88 g/mol
LogP4.33
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402473) has the molecular formula C24H17ClF3N5O5 and a molecular weight of 547.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402473
Molecular FormulaC24H17ClF3N5O5
Molecular Weight547.88 g/mol
Exact Mass547.09
IUPAC Name7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)n(Cc2ccno2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1
InChIInChI=1S/C24H17ClF3N5O5/c1-31-20-19(21(34)33(23(31)35)13-18-9-10-29-38-18)32(12-14-5-7-15(25)8-6-14)22(30-20)36-16-3-2-4-17(11-16)37-24(26,27)28/h2-11H,12-13H2,1H3
InChIKeyVLZUKGHYXWRIDM-UHFFFAOYSA-N
XLogP4.33
TPSA106.31 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.88
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402473) is 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)n(Cc2ccno2)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is VLZUKGHYXWRIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17ClF3N5O5/c1-31-20-19(21(34)33(23(31)35)13-18-9-10-29-38-18)32(12-14-5-7-15(25)8-6-14)22(30-20)36-16-3-2-4-17(11-16)37-24(26,27)28/h2-11H,12-13H2,1H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 547.88 g/mol, XLogP of 4.33, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-3-methyl-1-(1,2-oxazol-5-ylmethyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).