8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione

C14H16N5O2+ — CID 4079046

IUPAC8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c(Nc3ccccc3)[n+]2C)n(C)c1=O
InChIInChI=1S/C14H15N5O2/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,15,16,20)/p+1
InChIKeyJGHWNPZSWGAWNZ-UHFFFAOYSA-O
MW286.31 g/mol
LogP0.13
Rot. Bonds2

About 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione

8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione (PubChem CID 4079046) has the molecular formula C14H16N5O2+ and a molecular weight of 286.31 g/mol. Its IUPAC name is 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione
PubChem CID4079046
Molecular FormulaC14H16N5O2+
Molecular Weight286.31 g/mol
Exact Mass286.13
IUPAC Name8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione
SMILESCn1c(=O)c2c([nH]c(Nc3ccccc3)[n+]2C)n(C)c1=O
InChIInChI=1S/C14H15N5O2/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,15,16,20)/p+1
InChIKeyJGHWNPZSWGAWNZ-UHFFFAOYSA-O
XLogP0.13
TPSA75.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.31
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-anilino-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboxamide
CID 11727816
7-benzyl-1,3-dimethyl-8-piperazin-1-yl-9H-purin-7-ium-2,6-dione
CID 4747357
6-anilino-1-methylpyrimidine-2,4-dione
CID 1230896
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
CID 4541564
7-amino-5-anilino-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 2786085
1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione
CID 139166134
1,3-dimethyl-5,6-diphenylpyrimidine-2,4-dione
CID 576581
8-anilino-3,7-dimethylpurine-2,6-dione;hydrochloride
CID 166190002
7-anilino-1,3-dimethyl-2,4-dioxopteridine-6-carbonitrile
CID 110172068
5-hydroxy-3-methyl-1-phenylpyrimidine-2,4-dione
CID 90752094
4-chloro-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboxamide
CID 11748395

Frequently Asked Questions

What is the IUPAC name of 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione?
The IUPAC name of 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione (CID 4079046) is 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione is Cn1c(=O)c2c([nH]c(Nc3ccccc3)[n+]2C)n(C)c1=O.
What is the InChIKey of 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione?
The InChIKey is JGHWNPZSWGAWNZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N5O2/c1-17-10-11(18(2)14(21)19(3)12(10)20)16-13(17)15-9-7-5-4-6-8-9/h4-8H,1-3H3,(H,15,16,20)/p+1.
What are the key properties of 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione?
8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione has a molecular weight of 286.31 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione is sourced from PubChem (CID 4079046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).