3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione

C13H22N6O2 — CID 73257368

IUPAC3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
SMILESCC(C)N1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H22N6O2/c1-8(2)19-9-10(17(3)13(21)16-11(9)20)15-12(19)18-6-4-14-5-7-18/h8-10,14H,4-7H2,1-3H3,(H,16,20,21)
InChIKeyQIJJXYMQKFFUJD-UHFFFAOYSA-N
MW294.36 g/mol
LogP-1.15
Rot. Bonds1

About 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione

3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione (PubChem CID 73257368) has the molecular formula C13H22N6O2 and a molecular weight of 294.36 g/mol. Its IUPAC name is 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
PubChem CID73257368
Molecular FormulaC13H22N6O2
Molecular Weight294.36 g/mol
Exact Mass294.18
IUPAC Name3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione
SMILESCC(C)N1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C13H22N6O2/c1-8(2)19-9-10(17(3)13(21)16-11(9)20)15-12(19)18-6-4-14-5-7-18/h8-10,14H,4-7H2,1-3H3,(H,16,20,21)
InChIKeyQIJJXYMQKFFUJD-UHFFFAOYSA-N
XLogP-1.15
TPSA80.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.36
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,4,5-Tetrahydropurine-2,6-dione
CID 9855531
1-methyl-3-(2-methylpropyl)-5,7-dihydro-4H-purine-2,6-dione
CID 526707
(2S)-2-[3-methyl-1-[2-(methylamino)-2-oxoethyl]-2,6-dioxo-5H-purin-7-ium-7-yl]propanamide
CID 139269379
8-[(1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl)disulfanyl]-1,3-dimethyl-5,7-dihydro-4H-purine-2,6-dione
CID 44346627
1,3,7-Trimethyl-8-[(2-morpholinoethyl)amino]-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 135490196
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
1,5-Dimethylxanthine
CID 150760661
(4R,5R)-3,4,5,7-tetrahydropurine-2,6-dione
CID 3086084
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione (CID 73257368) is 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione is CC(C)N1C(N2CCNCC2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione?
The InChIKey is QIJJXYMQKFFUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N6O2/c1-8(2)19-9-10(17(3)13(21)16-11(9)20)15-12(19)18-6-4-14-5-7-18/h8-10,14H,4-7H2,1-3H3,(H,16,20,21).
What are the key properties of 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione?
3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione has a molecular weight of 294.36 g/mol, XLogP of -1.15, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-piperazin-1-yl-7-propan-2-yl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 73257368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).