2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide

C23H23N5O4 — CID 1259059

IUPAC2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H23N5O4/c1-27-21-19(22(30)28(2)23(27)31)25-20(26-21)16-8-10-17(11-9-16)32-14-18(29)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyLILCYRREISQMAB-UHFFFAOYSA-N
MW433.47 g/mol
LogP1.37
Rot. Bonds7

About 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide

2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide (PubChem CID 1259059) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
PubChem CID1259059
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide
SMILESCn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)nc2n(C)c1=O
InChIInChI=1S/C23H23N5O4/c1-27-21-19(22(30)28(2)23(27)31)25-20(26-21)16-8-10-17(11-9-16)32-14-18(29)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,29)(H,25,26)
InChIKeyLILCYRREISQMAB-UHFFFAOYSA-N
XLogP1.37
TPSA111.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide (CID 1259059) is 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide is Cn1c(=O)c2[nH]c(-c3ccc(OCC(=O)NCCc4ccccc4)cc3)nc2n(C)c1=O.
What is the InChIKey of 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide?
The InChIKey is LILCYRREISQMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-27-21-19(22(30)28(2)23(27)31)25-20(26-21)16-8-10-17(11-9-16)32-14-18(29)24-13-12-15-6-4-3-5-7-15/h3-11H,12-14H2,1-2H3,(H,24,29)(H,25,26).
What are the key properties of 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide?
2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide has a molecular weight of 433.47 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)phenoxy]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 1259059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).