2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide

C23H31N5O3 — CID 29434995

IUPAC2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)N(c1ccccc1)C(C)C)c(=O)n2CCC
InChIInChI=1S/C23H31N5O3/c1-5-7-14-25-16-24-21-20(25)22(30)27(23(31)26(21)13-6-2)15-19(29)28(17(3)4)18-11-9-8-10-12-18/h8-12,16-17H,5-7,13-15H2,1-4H3
InChIKeyAVVBUFGCFLFJPN-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.01
Rot. Bonds9

About 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide

2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide (PubChem CID 29434995) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide
PubChem CID29434995
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Name2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide
SMILESCCCCn1cnc2c1c(=O)n(CC(=O)N(c1ccccc1)C(C)C)c(=O)n2CCC
InChIInChI=1S/C23H31N5O3/c1-5-7-14-25-16-24-21-20(25)22(30)27(23(31)26(21)13-6-2)15-19(29)28(17(3)4)18-11-9-8-10-12-18/h8-12,16-17H,5-7,13-15H2,1-4H3
InChIKeyAVVBUFGCFLFJPN-UHFFFAOYSA-N
XLogP3.01
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 24572592
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 42971291
2-(3-benzyl-7-butyl-2,6-dioxopurin-1-yl)-N-[(2S)-pentan-2-yl]acetamide
CID 7420773
2-[3-benzyl-7-(3-methylbutyl)-2,6-dioxopurin-1-yl]-N-methyl-N-phenylacetamide
CID 5132337
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
CID 20601395
1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
2-[3-benzyl-7-(2-methylpropyl)-2,6-dioxopurin-1-yl]-N,N-dimethylacetamide
CID 3634110
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-propylacetamide
CID 112773960
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenyl-N-propan-2-ylacetamide
CID 1497284
N-benzyl-2-(3-benzyl-7-ethyl-2,6-dioxopurin-1-yl)-N-methylacetamide
CID 17399179
2-(3,7-dibenzyl-2,6-dioxopurin-1-yl)-N-(2-hydroxyethyl)-N-methylacetamide
CID 112817918
N-(2-methylphenyl)-2-[7-(2-methylpropyl)-2,6-dioxo-3-pentylpurin-1-yl]acetamide
CID 9116330

Frequently Asked Questions

What is the IUPAC name of 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide?
The IUPAC name of 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide (CID 29434995) is 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide.
What is the SMILES notation for 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide?
The canonical SMILES for 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide is CCCCn1cnc2c1c(=O)n(CC(=O)N(c1ccccc1)C(C)C)c(=O)n2CCC.
What is the InChIKey of 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide?
The InChIKey is AVVBUFGCFLFJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-5-7-14-25-16-24-21-20(25)22(30)27(23(31)26(21)13-6-2)15-19(29)28(17(3)4)18-11-9-8-10-12-18/h8-12,16-17H,5-7,13-15H2,1-4H3.
What are the key properties of 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide?
2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide has a molecular weight of 425.53 g/mol, XLogP of 3.01, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide is sourced from PubChem (CID 29434995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).