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

C20H24ClN6O2+ — CID 167998843

IUPAC3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C20H24ClN6O2/c1-20(2,3)14-11-26-15-16(24(4)19(29)25(5)17(15)28)22-18(26)27(23-14)10-12-6-8-13(21)9-7-12/h6-9,15H,10-11H2,1-5H3/q+1
InChIKeyJZAGKGGKFYHHOU-UHFFFAOYSA-N
MW415.91 g/mol
LogP2.23
Rot. Bonds2

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

3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (PubChem CID 167998843) has the molecular formula C20H24ClN6O2+ and a molecular weight of 415.91 g/mol. Its IUPAC name is 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.

Molecular Properties

Compound Name3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
PubChem CID167998843
Molecular FormulaC20H24ClN6O2+
Molecular Weight415.91 g/mol
Exact Mass415.16
IUPAC Name3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
SMILESCN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3Cc2ccc(Cl)cc2)N(C)C1=O
InChIInChI=1S/C20H24ClN6O2/c1-20(2,3)14-11-26-15-16(24(4)19(29)25(5)17(15)28)22-18(26)27(23-14)10-12-6-8-13(21)9-7-12/h6-9,15H,10-11H2,1-5H3/q+1
InChIKeyJZAGKGGKFYHHOU-UHFFFAOYSA-N
XLogP2.23
TPSA71.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 52.23
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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Related Compounds

3-tert-butyl-1-[(2-fluorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999392
3,7,9-trimethyl-1-[(4-methylphenyl)methyl]-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999612
1-butyl-3-tert-butyl-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999586
3-tert-butyl-7,9-dimethyl-1-(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999388
3-(4-chlorophenyl)-1-[(2-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73452104
3-tert-butyl-9-methyl-1,7-bis(prop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999590
3-tert-butyl-9-methyl-1,7-bis(2-methylprop-2-enyl)-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999509
1-[(2-chlorophenyl)methyl]-3-(4-fluorophenyl)-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280343
1-[(3,4-dichlorophenyl)methyl]-3,4,7,9-tetramethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 73280392
1-butyl-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999344
1-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-3,7,9-trimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione
CID 167999555
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

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The IUPAC name of 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione (CID 167998843) is 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione.
What is the SMILES notation for 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The canonical SMILES for 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is CN1C(=O)C2C(=NC3=[N+]2CC(C(C)(C)C)=NN3Cc2ccc(Cl)cc2)N(C)C1=O.
What is the InChIKey of 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
The InChIKey is JZAGKGGKFYHHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN6O2/c1-20(2,3)14-11-26-15-16(24(4)19(29)25(5)17(15)28)22-18(26)27(23-14)10-12-6-8-13(21)9-7-12/h6-9,15H,10-11H2,1-5H3/q+1.
What are the key properties of 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione?
3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione has a molecular weight of 415.91 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-[(4-chlorophenyl)methyl]-7,9-dimethyl-4,5a-dihydropurino[8,7-c][1,2,4]triazin-5-ium-6,8-dione is sourced from PubChem (CID 167998843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).