dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate

C16H12ClK2N5O5 — CID 159420725

IUPACdipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccc(C#N)cc2)n(C)c1=O.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C15H12ClN5O2.CH2O3.2K/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)8-10-5-3-9(7-17)4-6-10;2-1(3)4;;/h3-6H,8H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyXYJFOGAGLVZZTO-UHFFFAOYSA-L
MW467.95 g/mol
LogP-7.43
Rot. Bonds2

About dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate

dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate (PubChem CID 159420725) has the molecular formula C16H12ClK2N5O5 and a molecular weight of 467.95 g/mol. Its IUPAC name is dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate.

Molecular Properties

Compound Namedipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
PubChem CID159420725
Molecular FormulaC16H12ClK2N5O5
Molecular Weight467.95 g/mol
Exact Mass466.98
IUPAC Namedipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate
SMILESCn1c(=O)c2c(nc(Cl)n2Cc2ccc(C#N)cc2)n(C)c1=O.O=C([O-])[O-].[K+].[K+]
InChIInChI=1S/C15H12ClN5O2.CH2O3.2K/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)8-10-5-3-9(7-17)4-6-10;2-1(3)4;;/h3-6H,8H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2
InChIKeyXYJFOGAGLVZZTO-UHFFFAOYSA-L
XLogP-7.43
TPSA148.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.95
LogP ≤ 5-7.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

7-[(4-bromophenyl)methyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 598171
2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-(cyanomethyl)phenyl]acetamide
CID 8870939
7-[2-(6-amino-1-benzyl-3-ethyl-2,4-dioxopyrimidin-5-yl)-2-oxoethyl]-8-chloro-1,3-dimethylpurine-2,6-dione
CID 30301392
8-chloro-7-[(5-chlorothiophen-2-yl)methyl]-1,3-dimethylpurine-2,6-dione
CID 51190460
4-[(1,3,7-trimethyl-2,6-dioxopurin-8-yl)sulfonylmethyl]benzonitrile
CID 146282991
5-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-3-methyl-1-phenylpyrazole-4-carbonitrile
CID 27891017
8-chloro-1,3-dimethyl-7-[2-(4-methylphenyl)-2-oxoethyl]purine-2,6-dione
CID 3423196
8-chloro-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 573058
N-benzyl-2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 24569507
8-chloro-7-[(4-chlorophenyl)methyl]-3-ethyl-1-hydroxypurine-2,6-dione
CID 135269161
[2-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methylsulfanyl]-2-oxoethyl]-triethylazanium
CID 54322270
8-chloro-1,3-dimethyl-7-(1,3-thiazol-2-ylmethyl)purine-2,6-dione
CID 166234274

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate?
The IUPAC name of dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate (CID 159420725) is dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate.
What is the SMILES notation for dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate?
The canonical SMILES for dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate is Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(C#N)cc2)n(C)c1=O.O=C([O-])[O-].[K+].[K+].
What is the InChIKey of dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate?
The InChIKey is XYJFOGAGLVZZTO-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H12ClN5O2.CH2O3.2K/c1-19-12-11(13(22)20(2)15(19)23)21(14(16)18-12)8-10-5-3-9(7-17)4-6-10;2-1(3)4;;/h3-6H,8H2,1-2H3;(H2,2,3,4);;/q;;2*+1/p-2.
What are the key properties of dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate?
dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate has a molecular weight of 467.95 g/mol, XLogP of -7.43, 2 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-[(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]benzonitrile;carbonate is sourced from PubChem (CID 159420725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).