1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

C13H21N6O2+ — CID 6950434

IUPAC1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CC[NH+](C)CC3)n2C)n(C)c1=O
InChIInChI=1S/C13H20N6O2/c1-15-5-7-19(8-6-15)12-14-10-9(16(12)2)11(20)18(4)13(21)17(10)3/h5-8H2,1-4H3/p+1
InChIKeyYLHRFCKMKMMSBZ-UHFFFAOYSA-O
MW293.35 g/mol
LogP-2.69
Rot. Bonds1

About 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 6950434) has the molecular formula C13H21N6O2+ and a molecular weight of 293.35 g/mol. Its IUPAC name is 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
PubChem CID6950434
Molecular FormulaC13H21N6O2+
Molecular Weight293.35 g/mol
Exact Mass293.17
IUPAC Name1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESCn1c(=O)c2c(nc(N3CC[NH+](C)CC3)n2C)n(C)c1=O
InChIInChI=1S/C13H20N6O2/c1-15-5-7-19(8-6-15)12-14-10-9(16(12)2)11(20)18(4)13(21)17(10)3/h5-8H2,1-4H3/p+1
InChIKeyYLHRFCKMKMMSBZ-UHFFFAOYSA-O
XLogP-2.69
TPSA69.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.35
LogP ≤ 5-2.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7358726
1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)-7-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl]purine-2,6-dione
CID 7005594
8-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-1,3,7-trimethylpurine-2,6-dione
CID 941006
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
ethane;(3E,5Z)-4-fluorohepta-1,3,5-triene;1,3,7-trimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 143035282
7-[(2R)-butan-2-yl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6939531
1,3-dimethyl-8-morpholin-4-yl-7-[[(2S)-oxiran-2-yl]methyl]purine-2,6-dione
CID 6933227
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
1,3-dimethyl-7-(2-phenylethyl)-8-pyrrolidin-1-ylpurine-2,6-dione
CID 981029
7-benzyl-1,3-dimethyl-8-(4-phenylpiperazin-1-yl)purine-2,6-dione
CID 983156

Frequently Asked Questions

What is the IUPAC name of 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The IUPAC name of 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 6950434) is 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.
What is the SMILES notation for 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The canonical SMILES for 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is Cn1c(=O)c2c(nc(N3CC[NH+](C)CC3)n2C)n(C)c1=O.
What is the InChIKey of 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The InChIKey is YLHRFCKMKMMSBZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H20N6O2/c1-15-5-7-19(8-6-15)12-14-10-9(16(12)2)11(20)18(4)13(21)17(10)3/h5-8H2,1-4H3/p+1.
What are the key properties of 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 293.35 g/mol, XLogP of -2.69, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 6950434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).