3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione

C15H23N5O2 — CID 82465638

IUPAC3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1ncn2CC1CCNCC1
InChIInChI=1S/C15H23N5O2/c1-2-3-8-20-13-12(14(21)18-15(20)22)19(10-17-13)9-11-4-6-16-7-5-11/h10-11,16H,2-9H2,1H3,(H,18,21,22)
InChIKeyYQCSBJVPRSGEKX-UHFFFAOYSA-N
MW305.38 g/mol
LogP0.69
Rot. Bonds5

About 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione

3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione (PubChem CID 82465638) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione
PubChem CID82465638
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c(=O)c2c1ncn2CC1CCNCC1
InChIInChI=1S/C15H23N5O2/c1-2-3-8-20-13-12(14(21)18-15(20)22)19(10-17-13)9-11-4-6-16-7-5-11/h10-11,16H,2-9H2,1H3,(H,18,21,22)
InChIKeyYQCSBJVPRSGEKX-UHFFFAOYSA-N
XLogP0.69
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyethyl)-7-(pyrrolidin-2-ylmethyl)purine-2,6-dione
CID 82465645
7-methyl-8-piperidin-4-yl-3-propylpurine-2,6-dione
CID 82464122
3-ethyl-7-(2-piperidin-2-ylethyl)purine-2,6-dione
CID 82465600
3-(3-methoxypropyl)-7-pyrrolidin-3-ylpurine-2,6-dione
CID 82465656
7-(3-aminopropyl)-3-ethylpurine-2,6-dione
CID 82465591
7-(3-aminopropyl)-3-(3-methoxypropyl)purine-2,6-dione
CID 82465650
6-amino-2-butoxy-9-(4-piperidin-4-ylbutyl)-7H-purin-8-one
CID 67181623
CID 70394706
CID 70394706
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123
7-[1-(dimethylamino)ethyl]-3-propylpurine-2,6-dione
CID 66709883
2-butoxy-6-(methylamino)-9-(2-piperidin-4-ylethyl)-7H-purin-8-one
CID 129302037
(3-butyl-2,6-dioxo-7-propylpurin-8-yl)methyl 4-oxocyclohexane-1-carboxylate
CID 75468132

Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione?
The IUPAC name of 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione (CID 82465638) is 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione.
What is the SMILES notation for 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione?
The canonical SMILES for 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione is CCCCn1c(=O)[nH]c(=O)c2c1ncn2CC1CCNCC1.
What is the InChIKey of 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione?
The InChIKey is YQCSBJVPRSGEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-2-3-8-20-13-12(14(21)18-15(20)22)19(10-17-13)9-11-4-6-16-7-5-11/h10-11,16H,2-9H2,1H3,(H,18,21,22).
What are the key properties of 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione?
3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione has a molecular weight of 305.38 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(piperidin-4-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 82465638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).