1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C18H19Cl2N6O2+ — CID 167999375

IUPAC1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(Cc2ccc(Cl)cc2Cl)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C18H19Cl2N6O2/c1-9-10(2)26-14-15(23(3)18(28)24(4)16(14)27)21-17(26)25(22-9)8-11-5-6-12(19)7-13(11)20/h5-7,10,14H,8H2,1-4H3/q+1
InChIKeyMMTYKUQMNZTXCI-UHFFFAOYSA-N
MW422.30 g/mol
LogP2.25
Rot. Bonds2

About 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167999375) has the molecular formula C18H19Cl2N6O2+ and a molecular weight of 422.30 g/mol. Its IUPAC name is 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167999375
Molecular FormulaC18H19Cl2N6O2+
Molecular Weight422.30 g/mol
Exact Mass421.09
IUPAC Name1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC1=NN(Cc2ccc(Cl)cc2Cl)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2
InChIInChI=1S/C18H19Cl2N6O2/c1-9-10(2)26-14-15(23(3)18(28)24(4)16(14)27)21-17(26)25(22-9)8-11-5-6-12(19)7-13(11)20/h5-7,10,14H,8H2,1-4H3/q+1
InChIKeyMMTYKUQMNZTXCI-UHFFFAOYSA-N
XLogP2.25
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167999375) is 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC1=NN(Cc2ccc(Cl)cc2Cl)C2=[N+](C1C)C1C(=O)N(C)C(=O)N(C)C1=N2.
What is the InChIKey of 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is MMTYKUQMNZTXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N6O2/c1-9-10(2)26-14-15(23(3)18(28)24(4)16(14)27)21-17(26)25(22-9)8-11-5-6-12(19)7-13(11)20/h5-7,10,14H,8H2,1-4H3/q+1.
What are the key properties of 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 422.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167999375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).