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

C22H19F3N4O2 — CID 3428344

IUPAC3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCCCn1c(-c2cccc(C(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H19F3N4O2/c1-2-11-28-17-19(26-18(28)15-9-6-10-16(12-15)22(23,24)25)29(21(31)27-20(17)30)13-14-7-4-3-5-8-14/h3-10,12H,2,11,13H2,1H3,(H,27,30,31)
InChIKeyUMWQRTCGXLZNSQ-UHFFFAOYSA-N
MW428.41 g/mol
LogP4.03
Rot. Bonds5

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

3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione (PubChem CID 3428344) has the molecular formula C22H19F3N4O2 and a molecular weight of 428.41 g/mol. Its IUPAC name is 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
PubChem CID3428344
Molecular FormulaC22H19F3N4O2
Molecular Weight428.41 g/mol
Exact Mass428.15
IUPAC Name3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione
SMILESCCCn1c(-c2cccc(C(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1
InChIInChI=1S/C22H19F3N4O2/c1-2-11-28-17-19(26-18(28)15-9-6-10-16(12-15)22(23,24)25)29(21(31)27-20(17)30)13-14-7-4-3-5-8-14/h3-10,12H,2,11,13H2,1H3,(H,27,30,31)
InChIKeyUMWQRTCGXLZNSQ-UHFFFAOYSA-N
XLogP4.03
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.41
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione (CID 3428344) is 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione is CCCn1c(-c2cccc(C(F)(F)F)c2)nc2c1c(=O)[nH]c(=O)n2Cc1ccccc1.
What is the InChIKey of 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
The InChIKey is UMWQRTCGXLZNSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O2/c1-2-11-28-17-19(26-18(28)15-9-6-10-16(12-15)22(23,24)25)29(21(31)27-20(17)30)13-14-7-4-3-5-8-14/h3-10,12H,2,11,13H2,1H3,(H,27,30,31).
What are the key properties of 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione?
3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione has a molecular weight of 428.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-propyl-8-[3-(trifluoromethyl)phenyl]purine-2,6-dione is sourced from PubChem (CID 3428344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).