1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione

C15H22N4O3 — CID 20601395

IUPAC1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCC)c1=O
InChIInChI=1S/C15H22N4O3/c1-4-6-8-19-14(21)12-13(18(7-5-2)15(19)22)16-10-17(12)9-11(3)20/h10H,4-9H2,1-3H3
InChIKeyOQEAKRVOOBOTNC-UHFFFAOYSA-N
MW306.37 g/mol
LogP1.16
Rot. Bonds7

About 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione

1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione (PubChem CID 20601395) has the molecular formula C15H22N4O3 and a molecular weight of 306.37 g/mol. Its IUPAC name is 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione.

Molecular Properties

Compound Name1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
PubChem CID20601395
Molecular FormulaC15H22N4O3
Molecular Weight306.37 g/mol
Exact Mass306.17
IUPAC Name1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione
SMILESCCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCC)c1=O
InChIInChI=1S/C15H22N4O3/c1-4-6-8-19-14(21)12-13(18(7-5-2)15(19)22)16-10-17(12)9-11(3)20/h10H,4-9H2,1-3H3
InChIKeyOQEAKRVOOBOTNC-UHFFFAOYSA-N
XLogP1.16
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1,3-dibutyl-7-(3-hydroxypropyl)purine-2,6-dione
CID 57299123
1-(2-aminoethyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466610
1-(3-aminopropyl)-3-butyl-7-ethylpurine-2,6-dione
CID 82466611
7-[(4-methoxyphenyl)methyl]-1-(3-oxobutyl)-3-propylpurine-2,6-dione
CID 10430100
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione;4-(3-cyclopentyloxy-4-methoxyphenyl)pyrrolidin-2-one
CID 159759788
3-methyl-1,7-bis(6-oxoheptyl)purine-2,6-dione
CID 10500610
2-(7-butyl-2,6-dioxo-3-propylpurin-1-yl)-N-phenyl-N-propan-2-ylacetamide
CID 29434995
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-(3,5-difluorophenyl)acetamide
CID 24572611
3-benzyl-7-ethyl-1-(2-oxopropyl)purine-2,6-dione
CID 5114927
1-[(4R)-4-hydroxypentyl]-3-methyl-7-propylpurine-2,6-dione
CID 54078055
2-(3,7-dibutyl-2,6-dioxopurin-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]acetamide
CID 24572592
1,3-diethyl-7-(10-hydroxydecyl)purine-2,6-dione
CID 67820183

Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione?
The IUPAC name of 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione (CID 20601395) is 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione.
What is the SMILES notation for 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione?
The canonical SMILES for 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione is CCCCn1c(=O)c2c(ncn2CC(C)=O)n(CCC)c1=O.
What is the InChIKey of 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione?
The InChIKey is OQEAKRVOOBOTNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O3/c1-4-6-8-19-14(21)12-13(18(7-5-2)15(19)22)16-10-17(12)9-11(3)20/h10H,4-9H2,1-3H3.
What are the key properties of 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione?
1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione has a molecular weight of 306.37 g/mol, XLogP of 1.16, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-(2-oxopropyl)-3-propylpurine-2,6-dione is sourced from PubChem (CID 20601395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).