1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione

C14H20N6O3 — CID 119472318

IUPAC1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione
SMILESCC1CNCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20N6O3/c1-9-6-15-4-5-20(9)10(21)7-19-8-16-12-11(19)13(22)18(3)14(23)17(12)2/h8-9,15H,4-7H2,1-3H3
InChIKeyIDILLSSITYMBIR-UHFFFAOYSA-N
MW320.35 g/mol
LogP-1.75
Rot. Bonds2

About 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione

1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione (PubChem CID 119472318) has the molecular formula C14H20N6O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione
PubChem CID119472318
Molecular FormulaC14H20N6O3
Molecular Weight320.35 g/mol
Exact Mass320.16
IUPAC Name1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione
SMILESCC1CNCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C14H20N6O3/c1-9-6-15-4-5-20(9)10(21)7-19-8-16-12-11(19)13(22)18(3)14(23)17(12)2/h8-9,15H,4-7H2,1-3H3
InChIKeyIDILLSSITYMBIR-UHFFFAOYSA-N
XLogP-1.75
TPSA94.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 5-1.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(2S)-2-methylpiperazin-1-yl]phenyl]acetamide
CID 86764268
ethyl 4-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperazine-1-carboxylate
CID 1116251
3-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]-[1]benzofuro[3,2-d]pyrimidin-4-one
CID 119472296
(3S)-1-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]piperidine-3-carboxylic acid
CID 92659273
7-[2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 40966495
7-[2-[3-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 46898190
7-[2-[3-(4-fluorophenyl)azepan-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 90608828
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
1,3-dimethyl-7-[2-oxo-2-(4-phenyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]purine-2,6-dione
CID 17471825
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(2-methylcyclohexyl)acetamide
CID 4875317
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-methyl-N-(4-methylcyclohexyl)acetamide
CID 40656576
1,3-dimethyl-7-[2-oxo-2-[4-(triazol-1-yl)piperidin-1-yl]ethyl]purine-2,6-dione
CID 121151310

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione (CID 119472318) is 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione is CC1CNCCN1C(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione?
The InChIKey is IDILLSSITYMBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N6O3/c1-9-6-15-4-5-20(9)10(21)7-19-8-16-12-11(19)13(22)18(3)14(23)17(12)2/h8-9,15H,4-7H2,1-3H3.
What are the key properties of 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione?
1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione has a molecular weight of 320.35 g/mol, XLogP of -1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[2-(2-methylpiperazin-1-yl)-2-oxoethyl]purine-2,6-dione is sourced from PubChem (CID 119472318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).