1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione

C14H14ClN4O2+ — CID 78206693

IUPAC1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C14H14ClN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-5-3-4-6-10(9)15/h3-6,8,11H,7H2,1-2H3/q+1
InChIKeyCEKORKZWRBTHRT-UHFFFAOYSA-N
MW305.75 g/mol
LogP1.19
Rot. Bonds2

About 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione

1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 78206693) has the molecular formula C14H14ClN4O2+ and a molecular weight of 305.75 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID78206693
Molecular FormulaC14H14ClN4O2+
Molecular Weight305.75 g/mol
Exact Mass305.08
IUPAC Name1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1=NC=[N+]2C
InChIInChI=1S/C14H14ClN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-5-3-4-6-10(9)15/h3-6,8,11H,7H2,1-2H3/q+1
InChIKeyCEKORKZWRBTHRT-UHFFFAOYSA-N
XLogP1.19
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.75
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,7-dimethyl-1-prop-2-ynyl-5H-purin-7-ium-2,6-dione
CID 76845260
1,3,7-trimethyl-5H-purin-7-ium-2,6-dione
CID 71304169
7-[(2-chlorophenyl)methyl]-1,3,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280151
3-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)propanenitrile
CID 78180894
3,7-dimethyl-1-(5-oxohexyl)-5H-purin-7-ium-2,6-dione
CID 71627811
1-[2-(azepan-1-yl)-2-oxoethyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 85456734
1-(5-hydroxyhexyl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73415422
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-(3-morpholin-4-ylpropylamino)-5H-purin-7-ium-2,6-dione
CID 73327963
1-[(2,4-dichlorophenyl)methyl]-8-(3,5-dimethylpyrazol-1-yl)-3,7-dimethyl-5H-purin-7-ium-2,6-dione
CID 73337963
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
4,7,8-trimethyl-2-[(2-methylphenyl)methyl]-6-propan-2-yl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413714
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-pyrrolidin-1-ium-1-ylidene-5H-purine-2,6-dione
CID 78212656

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione (CID 78206693) is 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione is CN1C(=O)N(Cc2ccccc2Cl)C(=O)C2C1=NC=[N+]2C.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is CEKORKZWRBTHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN4O2/c1-17-8-16-12-11(17)13(20)19(14(21)18(12)2)7-9-5-3-4-6-10(9)15/h3-6,8,11H,7H2,1-2H3/q+1.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione?
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 305.75 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,7-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 78206693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).