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

C14H14N4O2 — CID 139166134

IUPAC1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione
SMILESCn1c(=O)c2c(n(C)[c-][n+]2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C14H14N4O2/c1-15-9-18(10-7-5-4-6-8-10)11-12(15)16(2)14(20)17(3)13(11)19/h4-8H,1-3H3
InChIKeyJYNXWAJJRHDRKO-UHFFFAOYSA-N
MW270.29 g/mol
LogP-0.35
Rot. Bonds1

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

1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione (PubChem CID 139166134) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione.

Molecular Properties

Compound Name1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione
PubChem CID139166134
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione
SMILESCn1c(=O)c2c(n(C)[c-][n+]2-c2ccccc2)n(C)c1=O
InChIInChI=1S/C14H14N4O2/c1-15-9-18(10-7-5-4-6-8-10)11-12(15)16(2)14(20)17(3)13(11)19/h4-8H,1-3H3
InChIKeyJYNXWAJJRHDRKO-UHFFFAOYSA-N
XLogP-0.35
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 5-0.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethyl-5,6-diphenylpyrimidine-2,4-dione
CID 576581
5-hydroxy-1,3,8-trimethyl-6-phenylpyrido[2,3-d]pyrimidine-2,4,7-trione
CID 54679227
8-anilino-1,3,7-trimethyl-9H-purin-7-ium-2,6-dione
CID 4079046
4,6-dimethyl-3-(2-phenylethyl)triazolo[4,5-d]pyrimidine-5,7-dione
CID 101404940
5-hydroxy-3-methyl-1-phenylpyrimidine-2,4-dione
CID 90752094
1,3-dimethyl-5-phenyl-1,3,5-triazinane-2,4,6-trione
CID 15555687
7,17-dimethyl-2,12-diphenyl-4,7,10,14,17,20-hexaza-2,12-diazoniapentacyclo[11.7.0.03,11.05,9.015,19]icosa-1,3,5(9),10,12,14,19-heptaene-6,8,16,18-tetrone
CID 76793666
5,7-dichloro-1,3,8-trimethylpyrido[2,3-d]pyrimidin-8-ium-2,4-dione
CID 2785884
8-bromo-1,3-dimethyl-9-(2-phenylethyl)purine-2,6-dione
CID 24685573
4-chloro-1,3-dimethyl-2,6-dioxo-N-phenylpyrimidine-5-carboxamide
CID 11748395
2-[[7-[(2-chlorophenyl)methyl]-1,3-dimethyl-2,6-dioxo-9H-purin-7-ium-8-yl]sulfanyl]acetic acid
CID 4541564
6,8,17,19-tetramethyl-10,21-diphenyl-6,8,17,19,21-pentaza-10-azoniapentacyclo[12.7.0.03,11.04,9.015,20]henicosa-1(14),2,4(9),10,12,15(20)-hexaene-5,7,16,18-tetrone
CID 101385784

Frequently Asked Questions

What is the IUPAC name of 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione?
The IUPAC name of 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione (CID 139166134) is 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione.
What is the SMILES notation for 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione?
The canonical SMILES for 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione is Cn1c(=O)c2c(n(C)[c-][n+]2-c2ccccc2)n(C)c1=O.
What is the InChIKey of 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione?
The InChIKey is JYNXWAJJRHDRKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-15-9-18(10-7-5-4-6-8-10)11-12(15)16(2)14(20)17(3)13(11)19/h4-8H,1-3H3.
What are the key properties of 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione?
1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione has a molecular weight of 270.29 g/mol, XLogP of -0.35, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,9-trimethyl-7-phenyl-8H-purin-7-ium-8-ide-2,6-dione is sourced from PubChem (CID 139166134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).