8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione

C12H17N5O2 — CID 114402403

IUPAC8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CCC3CCNCC3)nc2[nH]1
InChIInChI=1S/C12H17N5O2/c18-11-9-10(16-12(19)17-11)15-8(14-9)2-1-7-3-5-13-6-4-7/h7,13H,1-6H2,(H3,14,15,16,17,18,19)
InChIKeySVSXCGKGSMBYBN-UHFFFAOYSA-N
MW263.30 g/mol
LogP-0.13
Rot. Bonds3

About 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione

8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione (PubChem CID 114402403) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione
PubChem CID114402403
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione
SMILESO=c1[nH]c(=O)c2[nH]c(CCC3CCNCC3)nc2[nH]1
InChIInChI=1S/C12H17N5O2/c18-11-9-10(16-12(19)17-11)15-8(14-9)2-1-7-3-5-13-6-4-7/h7,13H,1-6H2,(H3,14,15,16,17,18,19)
InChIKeySVSXCGKGSMBYBN-UHFFFAOYSA-N
XLogP-0.13
TPSA106.43 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 5-0.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione (CID 114402403) is 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione is O=c1[nH]c(=O)c2[nH]c(CCC3CCNCC3)nc2[nH]1.
What is the InChIKey of 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is SVSXCGKGSMBYBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c18-11-9-10(16-12(19)17-11)15-8(14-9)2-1-7-3-5-13-6-4-7/h7,13H,1-6H2,(H3,14,15,16,17,18,19).
What are the key properties of 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione?
8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 263.30 g/mol, XLogP of -0.13, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-piperidin-4-ylethyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 114402403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).