7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione

C18H19F3N4O3 — CID 4666005

IUPAC7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C(F)(F)F)cc1)n2CCOC
InChIInChI=1S/C18H19F3N4O3/c1-3-8-25-15-13(16(26)23-17(25)27)24(9-10-28-2)14(22-15)11-4-6-12(7-5-11)18(19,20)21/h4-7H,3,8-10H2,1-2H3,(H,23,26,27)
InChIKeyMIMKWEISRYNTSJ-UHFFFAOYSA-N
MW396.37 g/mol
LogP2.63
Rot. Bonds6

About 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione

7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione (PubChem CID 4666005) has the molecular formula C18H19F3N4O3 and a molecular weight of 396.37 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione.

Molecular Properties

Compound Name7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione
PubChem CID4666005
Molecular FormulaC18H19F3N4O3
Molecular Weight396.37 g/mol
Exact Mass396.14
IUPAC Name7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C(F)(F)F)cc1)n2CCOC
InChIInChI=1S/C18H19F3N4O3/c1-3-8-25-15-13(16(26)23-17(25)27)24(9-10-28-2)14(22-15)11-4-6-12(7-5-11)18(19,20)21/h4-7H,3,8-10H2,1-2H3,(H,23,26,27)
InChIKeyMIMKWEISRYNTSJ-UHFFFAOYSA-N
XLogP2.63
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.37
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione?
The IUPAC name of 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione (CID 4666005) is 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione.
What is the SMILES notation for 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione?
The canonical SMILES for 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(C(F)(F)F)cc1)n2CCOC.
What is the InChIKey of 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione?
The InChIKey is MIMKWEISRYNTSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N4O3/c1-3-8-25-15-13(16(26)23-17(25)27)24(9-10-28-2)14(22-15)11-4-6-12(7-5-11)18(19,20)21/h4-7H,3,8-10H2,1-2H3,(H,23,26,27).
What are the key properties of 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione?
7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione has a molecular weight of 396.37 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-3-propyl-8-[4-(trifluoromethyl)phenyl]purine-2,6-dione is sourced from PubChem (CID 4666005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).