1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione

C18H17F3N4O5 — CID 90402765

IUPAC1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C18H17F3N4O5/c1-24-13-12(14(26)25(16(24)27)8-7-17(28)5-6-17)22-15(23-13)29-10-3-2-4-11(9-10)30-18(19,20)21/h2-4,9,28H,5-8H2,1H3,(H,22,23)
InChIKeyOKCQAPCXFRVFRB-UHFFFAOYSA-N
MW426.35 g/mol
LogP2.03
Rot. Bonds6

About 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione

1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione (PubChem CID 90402765) has the molecular formula C18H17F3N4O5 and a molecular weight of 426.35 g/mol. Its IUPAC name is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
PubChem CID90402765
Molecular FormulaC18H17F3N4O5
Molecular Weight426.35 g/mol
Exact Mass426.12
IUPAC Name1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione
SMILESCn1c(=O)n(CCC2(O)CC2)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21
InChIInChI=1S/C18H17F3N4O5/c1-24-13-12(14(26)25(16(24)27)8-7-17(28)5-6-17)22-15(23-13)29-10-3-2-4-11(9-10)30-18(19,20)21/h2-4,9,28H,5-8H2,1H3,(H,22,23)
InChIKeyOKCQAPCXFRVFRB-UHFFFAOYSA-N
XLogP2.03
TPSA111.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.35
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The IUPAC name of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione (CID 90402765) is 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione.
What is the SMILES notation for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The canonical SMILES for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione is Cn1c(=O)n(CCC2(O)CC2)c(=O)c2[nH]c(Oc3cccc(OC(F)(F)F)c3)nc21.
What is the InChIKey of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
The InChIKey is OKCQAPCXFRVFRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N4O5/c1-24-13-12(14(26)25(16(24)27)8-7-17(28)5-6-17)22-15(23-13)29-10-3-2-4-11(9-10)30-18(19,20)21/h2-4,9,28H,5-8H2,1H3,(H,22,23).
What are the key properties of 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione?
1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione has a molecular weight of 426.35 g/mol, XLogP of 2.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1-hydroxycyclopropyl)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]-7H-purine-2,6-dione is sourced from PubChem (CID 90402765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).