9-piperidin-4-yl-1,7-dihydropurine-6,8-dione

C10H13N5O2 — CID 136612257

IUPAC9-piperidin-4-yl-1,7-dihydropurine-6,8-dione
SMILESO=c1[nH]cnc2c1[nH]c(=O)n2C1CCNCC1
InChIInChI=1S/C10H13N5O2/c16-9-7-8(12-5-13-9)15(10(17)14-7)6-1-3-11-4-2-6/h5-6,11H,1-4H2,(H,14,17)(H,12,13,16)
InChIKeyXHEQUCXEFYOBFZ-UHFFFAOYSA-N
MW235.25 g/mol
LogP-0.66
Rot. Bonds1

About 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione

9-piperidin-4-yl-1,7-dihydropurine-6,8-dione (PubChem CID 136612257) has the molecular formula C10H13N5O2 and a molecular weight of 235.25 g/mol. Its IUPAC name is 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione.

Molecular Properties

Compound Name9-piperidin-4-yl-1,7-dihydropurine-6,8-dione
PubChem CID136612257
Molecular FormulaC10H13N5O2
Molecular Weight235.25 g/mol
Exact Mass235.11
IUPAC Name9-piperidin-4-yl-1,7-dihydropurine-6,8-dione
SMILESO=c1[nH]cnc2c1[nH]c(=O)n2C1CCNCC1
InChIInChI=1S/C10H13N5O2/c16-9-7-8(12-5-13-9)15(10(17)14-7)6-1-3-11-4-2-6/h5-6,11H,1-4H2,(H,14,17)(H,12,13,16)
InChIKeyXHEQUCXEFYOBFZ-UHFFFAOYSA-N
XLogP-0.66
TPSA95.57 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.25
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione?
The IUPAC name of 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione (CID 136612257) is 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione.
What is the SMILES notation for 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione?
The canonical SMILES for 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione is O=c1[nH]cnc2c1[nH]c(=O)n2C1CCNCC1.
What is the InChIKey of 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione?
The InChIKey is XHEQUCXEFYOBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5O2/c16-9-7-8(12-5-13-9)15(10(17)14-7)6-1-3-11-4-2-6/h5-6,11H,1-4H2,(H,14,17)(H,12,13,16).
What are the key properties of 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione?
9-piperidin-4-yl-1,7-dihydropurine-6,8-dione has a molecular weight of 235.25 g/mol, XLogP of -0.66, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-piperidin-4-yl-1,7-dihydropurine-6,8-dione is sourced from PubChem (CID 136612257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).