3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione

C13H19N5O2 — CID 82465375

IUPAC3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCN3)nc21
InChIInChI=1S/C13H19N5O2/c1-2-3-7-18-11-9(12(19)17-13(18)20)15-10(16-11)8-5-4-6-14-8/h8,14H,2-7H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyBSXACABVTYHNOS-UHFFFAOYSA-N
MW277.33 g/mol
LogP0.64
Rot. Bonds4

About 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione

3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione (PubChem CID 82465375) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
PubChem CID82465375
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCN3)nc21
InChIInChI=1S/C13H19N5O2/c1-2-3-7-18-11-9(12(19)17-13(18)20)15-10(16-11)8-5-4-6-14-8/h8,14H,2-7H2,1H3,(H,15,16)(H,17,19,20)
InChIKeyBSXACABVTYHNOS-UHFFFAOYSA-N
XLogP0.64
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 50.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

8-(oxolan-2-yl)-3-propyl-7H-purine-2,6-dione
CID 112568856
3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465104
methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate
CID 174295382
3-(3-methoxypropyl)-7-methyl-8-pyrrolidin-2-ylpurine-2,6-dione
CID 82464321
8-(cyclohexylmethyl)-3-propyl-7H-purine-2,6-dione
CID 115925466
8-(1-cyclopropylethyl)-3-propyl-7H-purine-2,6-dione
CID 112568895
8-(1-ethylcyclopentyl)-3-propyl-7H-purine-2,6-dione
CID 115925532
8-(3-hydroxypropylamino)-3-propyl-7H-purine-2,6-dione
CID 82465308
3-methyl-8-piperidin-4-yl-7H-purine-2,6-dione
CID 82463934
3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione
CID 82465638
8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione
CID 59299583
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione (CID 82465375) is 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2[nH]c(C3CCCN3)nc21.
What is the InChIKey of 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione?
The InChIKey is BSXACABVTYHNOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N5O2/c1-2-3-7-18-11-9(12(19)17-13(18)20)15-10(16-11)8-5-4-6-14-8/h8,14H,2-7H2,1H3,(H,15,16)(H,17,19,20).
What are the key properties of 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione?
3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione has a molecular weight of 277.33 g/mol, XLogP of 0.64, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione is sourced from PubChem (CID 82465375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).