benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium

C16H20N5O2+ — CID 6969275

IUPACbenzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
SMILESCn1c(=O)c2c(ncn2C[NH+](C)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H19N5O2/c1-18(9-12-7-5-4-6-8-12)11-21-10-17-14-13(21)15(22)20(3)16(23)19(14)2/h4-8,10H,9,11H2,1-3H3/p+1
InChIKeyBWCVNCIMWSAMKA-UHFFFAOYSA-O
MW314.37 g/mol
LogP-0.89
Rot. Bonds4

About benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium

benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium (PubChem CID 6969275) has the molecular formula C16H20N5O2+ and a molecular weight of 314.37 g/mol. Its IUPAC name is benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium.

Molecular Properties

Compound Namebenzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
PubChem CID6969275
Molecular FormulaC16H20N5O2+
Molecular Weight314.37 g/mol
Exact Mass314.16
IUPAC Namebenzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium
SMILESCn1c(=O)c2c(ncn2C[NH+](C)Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C16H19N5O2/c1-18(9-12-7-5-4-6-8-12)11-21-10-17-14-13(21)15(22)20(3)16(23)19(14)2/h4-8,10H,9,11H2,1-3H3/p+1
InChIKeyBWCVNCIMWSAMKA-UHFFFAOYSA-O
XLogP-0.89
TPSA66.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.37
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-(2-hydroxyethyl)azanium chloride
CID 44655607
7-[2-(4-benzylphenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
CID 18678290
benzyl-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethyl]-dimethylazanium
CID 10434822
N-[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]-2-phenylacetamide
CID 16567061
benzyl-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propyl]-dimethylazanium
CID 110175962
7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 706880
1,3-dimethyl-7-[(E)-3-phenylprop-2-enyl]purine-2,6-dione
CID 5395996
7-[3-[benzyl(propan-2-yl)amino]propyl]-1,3-dimethylpurine-2,6-dione
CID 110175748
N-benzyl-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 41221076
7-(aminomethyl)-1,3-dimethylpurine-2,6-dione
CID 22105142
ethane;7-ethyl-1,3-dimethylpurine-2,6-dione
CID 145188731
7-benzyl-1-bromo-3-methylpurine-2,6-dione
CID 141307153

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium?
The IUPAC name of benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium (CID 6969275) is benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium.
What is the SMILES notation for benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium?
The canonical SMILES for benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium is Cn1c(=O)c2c(ncn2C[NH+](C)Cc2ccccc2)n(C)c1=O.
What is the InChIKey of benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium?
The InChIKey is BWCVNCIMWSAMKA-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19N5O2/c1-18(9-12-7-5-4-6-8-12)11-21-10-17-14-13(21)15(22)20(3)16(23)19(14)2/h4-8,10H,9,11H2,1-3H3/p+1.
What are the key properties of benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium?
benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium has a molecular weight of 314.37 g/mol, XLogP of -0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[(1,3-dimethyl-2,6-dioxopurin-7-yl)methyl]-methylazanium is sourced from PubChem (CID 6969275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).