2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide

C21H25F2N5O3 — CID 24572611

IUPAC2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)cc(F)c1)c(=O)n2CCCC
InChIInChI=1S/C21H25F2N5O3/c1-3-5-7-26-13-24-19-18(26)20(30)28(21(31)27(19)8-6-4-2)12-17(29)25-16-10-14(22)9-15(23)11-16/h9-11,13H,3-8,12H2,1-2H3,(H,25,29)
InChIKeyOWXDPMICKCZSQE-UHFFFAOYSA-N
MW433.46 g/mol
LogP2.88
Rot. Bonds9

About 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide

2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide (PubChem CID 24572611) has the molecular formula C21H25F2N5O3 and a molecular weight of 433.46 g/mol. Its IUPAC name is 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide.

Molecular Properties

Compound Name2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide
PubChem CID24572611
Molecular FormulaC21H25F2N5O3
Molecular Weight433.46 g/mol
Exact Mass433.19
IUPAC Name2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)cc(F)c1)c(=O)n2CCCC
InChIInChI=1S/C21H25F2N5O3/c1-3-5-7-26-13-24-19-18(26)20(30)28(21(31)27(19)8-6-4-2)12-17(29)25-16-10-14(22)9-15(23)11-16/h9-11,13H,3-8,12H2,1-2H3,(H,25,29)
InChIKeyOWXDPMICKCZSQE-UHFFFAOYSA-N
XLogP2.88
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide?
The IUPAC name of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide (CID 24572611) is 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide.
What is the SMILES notation for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide?
The canonical SMILES for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide is CCCCn1cnc2c1c(=O)n(CC(=O)Nc1cc(F)cc(F)c1)c(=O)n2CCCC.
What is the InChIKey of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide?
The InChIKey is OWXDPMICKCZSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2N5O3/c1-3-5-7-26-13-24-19-18(26)20(30)28(21(31)27(19)8-6-4-2)12-17(29)25-16-10-14(22)9-15(23)11-16/h9-11,13H,3-8,12H2,1-2H3,(H,25,29).
What are the key properties of 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide?
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide has a molecular weight of 433.46 g/mol, XLogP of 2.88, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide is sourced from PubChem (CID 24572611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).