1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione

C20H23F3N4O5 — CID 130445945

IUPAC1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione
SMILESCCCn1c(Oc2cc(OC(F)(F)F)ccc2C)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C20H23F3N4O5/c1-4-8-26-15-16(25(3)19(30)27(17(15)29)9-5-10-28)24-18(26)31-14-11-13(7-6-12(14)2)32-20(21,22)23/h6-7,11,28H,4-5,8-10H2,1-3H3
InChIKeyLJCUAKXQBNXWCE-UHFFFAOYSA-N
MW456.42 g/mol
LogP2.69
Rot. Bonds8

About 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione

1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione (PubChem CID 130445945) has the molecular formula C20H23F3N4O5 and a molecular weight of 456.42 g/mol. Its IUPAC name is 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione
PubChem CID130445945
Molecular FormulaC20H23F3N4O5
Molecular Weight456.42 g/mol
Exact Mass456.16
IUPAC Name1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione
SMILESCCCn1c(Oc2cc(OC(F)(F)F)ccc2C)nc2c1c(=O)n(CCCO)c(=O)n2C
InChIInChI=1S/C20H23F3N4O5/c1-4-8-26-15-16(25(3)19(30)27(17(15)29)9-5-10-28)24-18(26)31-14-11-13(7-6-12(14)2)32-20(21,22)23/h6-7,11,28H,4-5,8-10H2,1-3H3
InChIKeyLJCUAKXQBNXWCE-UHFFFAOYSA-N
XLogP2.69
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.42
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione?
The IUPAC name of 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione (CID 130445945) is 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione.
What is the SMILES notation for 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione?
The canonical SMILES for 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione is CCCn1c(Oc2cc(OC(F)(F)F)ccc2C)nc2c1c(=O)n(CCCO)c(=O)n2C.
What is the InChIKey of 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione?
The InChIKey is LJCUAKXQBNXWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N4O5/c1-4-8-26-15-16(25(3)19(30)27(17(15)29)9-5-10-28)24-18(26)31-14-11-13(7-6-12(14)2)32-20(21,22)23/h6-7,11,28H,4-5,8-10H2,1-3H3.
What are the key properties of 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione?
1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione has a molecular weight of 456.42 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxypropyl)-3-methyl-8-[2-methyl-5-(trifluoromethoxy)phenoxy]-7-propylpurine-2,6-dione is sourced from PubChem (CID 130445945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).