3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide

C20H33N5O3 — CID 27538992

IUPAC3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCC(C)C)n2CC(C)C
InChIInChI=1S/C20H33N5O3/c1-6-7-10-24-18-17(19(27)23-20(24)28)25(12-14(4)5)15(22-18)8-9-16(26)21-11-13(2)3/h13-14H,6-12H2,1-5H3,(H,21,26)(H,23,27,28)
InChIKeyWGXMLIUKHSYGSB-UHFFFAOYSA-N
MW391.52 g/mol
LogP2.05
Rot. Bonds10

About 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide

3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide (PubChem CID 27538992) has the molecular formula C20H33N5O3 and a molecular weight of 391.52 g/mol. Its IUPAC name is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
PubChem CID27538992
Molecular FormulaC20H33N5O3
Molecular Weight391.52 g/mol
Exact Mass391.26
IUPAC Name3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide
SMILESCCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCC(C)C)n2CC(C)C
InChIInChI=1S/C20H33N5O3/c1-6-7-10-24-18-17(19(27)23-20(24)28)25(12-14(4)5)15(22-18)8-9-16(26)21-11-13(2)3/h13-14H,6-12H2,1-5H3,(H,21,26)(H,23,27,28)
InChIKeyWGXMLIUKHSYGSB-UHFFFAOYSA-N
XLogP2.05
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-oxo-2-(pentylamino)ethyl] 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 34708940
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 55332994
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[3-(N-ethylanilino)propyl]propanamide
CID 27897949
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
CID 30249723
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 26357819
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]propanamide
CID 55732462
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[2-(4-nitroanilino)ethyl]propanamide
CID 41262267
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(1-phenylpyrazol-3-yl)propanamide
CID 55548512
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-phenylpyrimidin-5-yl)propanamide
CID 134009321
benzyl 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]propanoate
CID 41350760
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-[(1S,3R)-3-(trifluoromethyl)cyclohexyl]propanamide
CID 35225540
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-ethyl-N-phenylpropanamide
CID 43025464

Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide?
The IUPAC name of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide (CID 27538992) is 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide?
The canonical SMILES for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide is CCCCn1c(=O)[nH]c(=O)c2c1nc(CCC(=O)NCC(C)C)n2CC(C)C.
What is the InChIKey of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide?
The InChIKey is WGXMLIUKHSYGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O3/c1-6-7-10-24-18-17(19(27)23-20(24)28)25(12-14(4)5)15(22-18)8-9-16(26)21-11-13(2)3/h13-14H,6-12H2,1-5H3,(H,21,26)(H,23,27,28).
What are the key properties of 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide?
3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide has a molecular weight of 391.52 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 27538992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).