7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

C15H21ClN6O2 — CID 1084935

IUPAC7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(Cl)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H21ClN6O2/c1-10(16)4-7-22-11-12(19(2)15(24)20(3)13(11)23)18-14(22)21-8-5-17-6-9-21/h4,17H,5-9H2,1-3H3
InChIKeyGECCRDVRFNMRAJ-UHFFFAOYSA-N
MW352.83 g/mol
LogP-0.01
Rot. Bonds3

About 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione

7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (PubChem CID 1084935) has the molecular formula C15H21ClN6O2 and a molecular weight of 352.83 g/mol. Its IUPAC name is 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.

Molecular Properties

Compound Name7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
PubChem CID1084935
Molecular FormulaC15H21ClN6O2
Molecular Weight352.83 g/mol
Exact Mass352.14
IUPAC Name7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
SMILESCC(Cl)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H21ClN6O2/c1-10(16)4-7-22-11-12(19(2)15(24)20(3)13(11)23)18-14(22)21-8-5-17-6-9-21/h4,17H,5-9H2,1-3H3
InChIKeyGECCRDVRFNMRAJ-UHFFFAOYSA-N
XLogP-0.01
TPSA77.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.83
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione with MolForge

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Related Compounds

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7358726
1,3,7-trimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 706307
4-[(1,3-dimethyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)methyl]benzoic acid
CID 142105313
1,3-dimethyl-7-(2-methylprop-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029906
N-ethyl-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]acetamide
CID 22029466
1-(2-hydroxyethyl)-3-methyl-7-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione;2,2,2-trifluoroacetic acid
CID 22029936
7-but-2-ynyl-1-methyl-3-(3-methylbut-2-enyl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029568
3-methyl-7-(3-methylbut-2-enyl)-1-(1-phenylpropan-2-yl)-8-piperazin-1-ylpurine-2,6-dione
CID 22029386
3-methyl-7-(3-methylbut-2-enyl)-1-[2-(4-methylphenyl)-2-oxoethyl]-8-piperazin-1-ylpurine-2,6-dione
CID 23536873
[1-amino-2-[3-methyl-7-(3-methylbut-2-enyl)-2,6-dioxo-8-piperazin-1-ylpurin-1-yl]-1-oxopropan-2-yl] 2,2,2-trifluoroacetate
CID 91513210
7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(propan-2-ylamino)purine-2,6-dione
CID 91901147
7-[(E)-3-chlorobut-2-enyl]-8-hydrazinyl-1,3-dimethylpurine-2,6-dione
CID 6341383

Frequently Asked Questions

What is the IUPAC name of 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The IUPAC name of 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione (CID 1084935) is 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione.
What is the SMILES notation for 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The canonical SMILES for 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is CC(Cl)=CCn1c(N2CCNCC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
The InChIKey is GECCRDVRFNMRAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN6O2/c1-10(16)4-7-22-11-12(19(2)15(24)20(3)13(11)23)18-14(22)21-8-5-17-6-9-21/h4,17H,5-9H2,1-3H3.
What are the key properties of 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione?
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione has a molecular weight of 352.83 g/mol, XLogP of -0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione is sourced from PubChem (CID 1084935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).