3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

C19H20ClN6O3+ — CID 73448746

IUPAC3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC(=O)C(C)N1N=C(c2ccc(Cl)cc2)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C19H20ClN6O3/c1-10(11(2)27)26-18-21-16-15(17(28)24(4)19(29)23(16)3)25(18)9-14(22-26)12-5-7-13(20)8-6-12/h5-8,10,15H,9H2,1-4H3/q+1
InChIKeyMXJJAHSFOJQZHH-UHFFFAOYSA-N
MW415.86 g/mol
LogP1.01
Rot. Bonds3

About 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione

3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 73448746) has the molecular formula C19H20ClN6O3+ and a molecular weight of 415.86 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID73448746
Molecular FormulaC19H20ClN6O3+
Molecular Weight415.86 g/mol
Exact Mass415.13
IUPAC Name3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCC(=O)C(C)N1N=C(c2ccc(Cl)cc2)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C
InChIInChI=1S/C19H20ClN6O3/c1-10(11(2)27)26-18-21-16-15(17(28)24(4)19(29)23(16)3)25(18)9-14(22-26)12-5-7-13(20)8-6-12/h5-8,10,15H,9H2,1-4H3/q+1
InChIKeyMXJJAHSFOJQZHH-UHFFFAOYSA-N
XLogP1.01
TPSA88.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.86
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 73448746) is 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CC(=O)C(C)N1N=C(c2ccc(Cl)cc2)C[N+]2=C1N=C1C2C(=O)N(C)C(=O)N1C.
What is the InChIKey of 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is MXJJAHSFOJQZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN6O3/c1-10(11(2)27)26-18-21-16-15(17(28)24(4)19(29)23(16)3)25(18)9-14(22-26)12-5-7-13(20)8-6-12/h5-8,10,15H,9H2,1-4H3/q+1.
What are the key properties of 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 415.86 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 73448746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).