7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

C16H24ClN6O2+ — CID 7358726

IUPAC7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23ClN6O2/c1-11(17)5-6-23-12-13(20(3)16(25)21(4)14(12)24)18-15(23)22-9-7-19(2)8-10-22/h5H,6-10H2,1-4H3/p+1/b11-5+
InChIKeyMLZZDBHJBNORIP-VZUCSPMQSA-O
MW367.86 g/mol
LogP-1.09
Rot. Bonds3

About 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione

7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (PubChem CID 7358726) has the molecular formula C16H24ClN6O2+ and a molecular weight of 367.86 g/mol. Its IUPAC name is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
PubChem CID7358726
Molecular FormulaC16H24ClN6O2+
Molecular Weight367.86 g/mol
Exact Mass367.16
IUPAC Name7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
SMILESC/C(Cl)=C\Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H23ClN6O2/c1-11(17)5-6-23-12-13(20(3)16(25)21(4)14(12)24)18-15(23)22-9-7-19(2)8-10-22/h5H,6-10H2,1-4H3/p+1/b11-5+
InChIKeyMLZZDBHJBNORIP-VZUCSPMQSA-O
XLogP-1.09
TPSA69.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.86
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione with MolForge

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Related Compounds

7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-piperazin-1-ylpurine-2,6-dione
CID 1084935
1,3,7-trimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6950434
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
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-[3-(aminomethyl)pyrrolidin-1-yl]-1,3-dimethyl-7-(3-methylbut-2-enyl)purine-2,6-dione
CID 57498995
7-(3-aminopropyl)-1,3-dimethyl-8-piperidin-1-ylpurine-2,6-dione
CID 20846594
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 1124814
1,3,7-trimethyl-8-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]sulfanylpurine-2,6-dione
CID 7116816
8-anilino-7-[(Z)-3-chlorobut-2-enyl]-1,3-dimethylpurine-2,6-dione
CID 1084952
2-[8-(azepan-1-yl)-1,3-dimethyl-2,6-dioxopurin-7-yl]acetamide
CID 16805311
7-benzyl-1,3-dimethyl-8-piperazin-4-ium-1-ylpurine-2,6-dione
CID 4747355

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The IUPAC name of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione (CID 7358726) is 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is C/C(Cl)=C\Cn1c(N2CC[NH+](C)CC2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
The InChIKey is MLZZDBHJBNORIP-VZUCSPMQSA-O. The full InChI is InChI=1S/C16H23ClN6O2/c1-11(17)5-6-23-12-13(20(3)16(25)21(4)14(12)24)18-15(23)22-9-7-19(2)8-10-22/h5H,6-10H2,1-4H3/p+1/b11-5+.
What are the key properties of 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione?
7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione has a molecular weight of 367.86 g/mol, XLogP of -1.09, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-3-chlorobut-2-enyl]-1,3-dimethyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione is sourced from PubChem (CID 7358726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).