3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide

C24H33N5O3 — CID 56975741

IUPAC3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide
SMILESCCCn1c(=O)c2c(nc(C(C)(C)C)n2Cc2ccccc2)n(CCC(=O)N(C)C)c1=O
InChIInChI=1S/C24H33N5O3/c1-7-14-28-21(31)19-20(27(23(28)32)15-13-18(30)26(5)6)25-22(24(2,3)4)29(19)16-17-11-9-8-10-12-17/h8-12H,7,13-16H2,1-6H3
InChIKeyLMMKKUKRBUOJLL-UHFFFAOYSA-N
MW439.56 g/mol
LogP2.59
Rot. Bonds7

About 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide

3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide (PubChem CID 56975741) has the molecular formula C24H33N5O3 and a molecular weight of 439.56 g/mol. Its IUPAC name is 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide.

Molecular Properties

Compound Name3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide
PubChem CID56975741
Molecular FormulaC24H33N5O3
Molecular Weight439.56 g/mol
Exact Mass439.26
IUPAC Name3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide
SMILESCCCn1c(=O)c2c(nc(C(C)(C)C)n2Cc2ccccc2)n(CCC(=O)N(C)C)c1=O
InChIInChI=1S/C24H33N5O3/c1-7-14-28-21(31)19-20(27(23(28)32)15-13-18(30)26(5)6)25-22(24(2,3)4)29(19)16-17-11-9-8-10-12-17/h8-12H,7,13-16H2,1-6H3
InChIKeyLMMKKUKRBUOJLL-UHFFFAOYSA-N
XLogP2.59
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

7-benzyl-8-tert-butyl-3-(2-hydroxyethyl)-1-propylpurine-2,6-dione
CID 21258190
3-benzyl-8-(bromomethyl)-7-(2-oxopropyl)-1-propylpurine-2,6-dione
CID 11396361
3-benzyl-8-(hydroxymethyl)-7-(3-oxobutan-2-yl)-1-propylpurine-2,6-dione
CID 11485926
7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione
CID 144789104
7-benzyl-8-cyclopentyl-3-[3-(4-hydroxyphenyl)propyl]-1-propylpurine-2,6-dione
CID 19699252
3-benzyl-8-(hydroxymethyl)-1-propyl-7H-purine-2,6-dione
CID 11438408
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
CID 144789166
1,3,7-tribenzyl-8-(1-ethoxyethenyl)purine-2,6-dione
CID 23657006
2-[3,7-dibenzyl-8-(1,4-diazepan-1-yl)-2,6-dioxopurin-1-yl]-N,N-diethylacetamide
CID 10187286
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
5,6-diamino-1-benzyl-3-propylpyrimidine-2,4-dione
CID 11254336

Frequently Asked Questions

What is the IUPAC name of 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide?
The IUPAC name of 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide (CID 56975741) is 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide.
What is the SMILES notation for 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide?
The canonical SMILES for 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide is CCCn1c(=O)c2c(nc(C(C)(C)C)n2Cc2ccccc2)n(CCC(=O)N(C)C)c1=O.
What is the InChIKey of 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide?
The InChIKey is LMMKKUKRBUOJLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N5O3/c1-7-14-28-21(31)19-20(27(23(28)32)15-13-18(30)26(5)6)25-22(24(2,3)4)29(19)16-17-11-9-8-10-12-17/h8-12H,7,13-16H2,1-6H3.
What are the key properties of 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide?
3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide has a molecular weight of 439.56 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-benzyl-8-tert-butyl-2,6-dioxo-1-propylpurin-3-yl)-N,N-dimethylpropanamide is sourced from PubChem (CID 56975741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).