3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione

C13H21N5O2 — CID 78202575

IUPAC3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=CN2CCN1CCCCC1
InChIInChI=1S/C13H21N5O2/c1-16-11-10(12(19)15-13(16)20)18(9-14-11)8-7-17-5-3-2-4-6-17/h9-11H,2-8H2,1H3,(H,15,19,20)
InChIKeyFVHRGOCHKOFCKJ-UHFFFAOYSA-N
MW279.34 g/mol
LogP-0.31
Rot. Bonds3

About 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione

3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione (PubChem CID 78202575) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione
PubChem CID78202575
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione
SMILESCN1C(=O)NC(=O)C2C1N=CN2CCN1CCCCC1
InChIInChI=1S/C13H21N5O2/c1-16-11-10(12(19)15-13(16)20)18(9-14-11)8-7-17-5-3-2-4-6-17/h9-11H,2-8H2,1H3,(H,15,19,20)
InChIKeyFVHRGOCHKOFCKJ-UHFFFAOYSA-N
XLogP-0.31
TPSA68.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
1-(5-Fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 118505248
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-[4-(2,2-Difluoroethyl)piperazin-1-yl]-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 133569139
1,3,9-trimethyl-6,7,8,9,10,11a-hexahydro-4aH-purino[7,8-a][1,3]diazepine-2,4-dione
CID 357305
1H-Purine-2,6-dione, 3,4,5,9-tetrahydro-1,3-dimethyl-
CID 3052767
3-ethyl-5,7-dihydro-4H-purine-2,6-dione
CID 15346966
3-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 15765823
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
1-Methyl-3,4,5,7-tetrahydropurine-2,6-dione
CID 23558449
3,9-Dimethyl-4,5-dihydropurine-2,6-dione
CID 45051986

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione (CID 78202575) is 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione is CN1C(=O)NC(=O)C2C1N=CN2CCN1CCCCC1.
What is the InChIKey of 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione?
The InChIKey is FVHRGOCHKOFCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-16-11-10(12(19)15-13(16)20)18(9-14-11)8-7-17-5-3-2-4-6-17/h9-11H,2-8H2,1H3,(H,15,19,20).
What are the key properties of 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione?
3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of -0.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(2-piperidin-1-ylethyl)-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78202575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).