4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide

C21H27N5O3 — CID 51190399

IUPAC4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
SMILESCCC(CNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C21H27N5O3/c1-4-15(16-9-6-5-7-10-16)13-22-17(27)11-8-12-26-14-23-19-18(26)20(28)25(3)21(29)24(19)2/h5-7,9-10,14-15H,4,8,11-13H2,1-3H3,(H,22,27)
InChIKeyPHPCNWIGKZSIDU-UHFFFAOYSA-N
MW397.48 g/mol
LogP1.52
Rot. Bonds8

About 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide

4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide (PubChem CID 51190399) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide.

Molecular Properties

Compound Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
PubChem CID51190399
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide
SMILESCCC(CNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1
InChIInChI=1S/C21H27N5O3/c1-4-15(16-9-6-5-7-10-16)13-22-17(27)11-8-12-26-14-23-19-18(26)20(28)25(3)21(29)24(19)2/h5-7,9-10,14-15H,4,8,11-13H2,1-3H3,(H,22,27)
InChIKeyPHPCNWIGKZSIDU-UHFFFAOYSA-N
XLogP1.52
TPSA90.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[(1R)-1-phenylethyl]propanamide
CID 7425559
N-[2-(benzylsulfamoyl)ethyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 55726478
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-naphthalen-1-ylbutanamide
CID 26087298
N-(2-chlorophenyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 40723559
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-ethoxyphenyl)butanamide
CID 40511732
2-[4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanoylamino]benzamide
CID 9399029
N-(3-butoxypropyl)-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 37346021
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-4-oxo-4-phenylbutanamide
CID 122635857
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[(1S,2R)-2-methylcyclopropyl]methyl]butanamide
CID 39600457
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(thiophen-3-ylmethyl)butanamide
CID 55688518
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[[4-(2-methylpropanoylamino)phenyl]methyl]butanamide
CID 55510284
N-[1-(4-chlorophenyl)-2-methylpropyl]-4-(1,3-dimethyl-2,6-dioxopurin-7-yl)butanamide
CID 24600983

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide?
The IUPAC name of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide (CID 51190399) is 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide.
What is the SMILES notation for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide?
The canonical SMILES for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide is CCC(CNC(=O)CCCn1cnc2c1c(=O)n(C)c(=O)n2C)c1ccccc1.
What is the InChIKey of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide?
The InChIKey is PHPCNWIGKZSIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-4-15(16-9-6-5-7-10-16)13-22-17(27)11-8-12-26-14-23-19-18(26)20(28)25(3)21(29)24(19)2/h5-7,9-10,14-15H,4,8,11-13H2,1-3H3,(H,22,27).
What are the key properties of 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide?
4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide has a molecular weight of 397.48 g/mol, XLogP of 1.52, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-phenylbutyl)butanamide is sourced from PubChem (CID 51190399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).