7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C22H19F3N4O5 — CID 90404438

IUPAC7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O
InChIInChI=1S/C22H19F3N4O5/c1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25/h3-10,30H,11-12H2,1-2H3
InChIKeyUDDQKEYJYJXNJX-UHFFFAOYSA-N
MW476.41 g/mol
LogP2.67
Rot. Bonds6

About 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90404438) has the molecular formula C22H19F3N4O5 and a molecular weight of 476.41 g/mol. Its IUPAC name is 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90404438
Molecular FormulaC22H19F3N4O5
Molecular Weight476.41 g/mol
Exact Mass476.13
IUPAC Name7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O
InChIInChI=1S/C22H19F3N4O5/c1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25/h3-10,30H,11-12H2,1-2H3
InChIKeyUDDQKEYJYJXNJX-UHFFFAOYSA-N
XLogP2.67
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.41
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90404438) is 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.
What is the InChIKey of 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is UDDQKEYJYJXNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O5/c1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25/h3-10,30H,11-12H2,1-2H3.
What are the key properties of 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 476.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90404438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).