1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C21H17ClN6O2 — CID 4106507

IUPAC1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n2CC(c2ccc(Cl)cc2)=NN1Cc1ccccc1
InChIInChI=1S/C21H17ClN6O2/c1-26-18-17(19(29)24-21(26)30)27-12-16(14-7-9-15(22)10-8-14)25-28(20(27)23-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,24,29,30)
InChIKeyLWVZYDBPBMVLGB-UHFFFAOYSA-N
MW420.86 g/mol
LogP2.50
Rot. Bonds3

About 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 4106507) has the molecular formula C21H17ClN6O2 and a molecular weight of 420.86 g/mol. Its IUPAC name is 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID4106507
Molecular FormulaC21H17ClN6O2
Molecular Weight420.86 g/mol
Exact Mass420.11
IUPAC Name1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCn1c(=O)[nH]c(=O)c2c1nc1n2CC(c2ccc(Cl)cc2)=NN1Cc1ccccc1
InChIInChI=1S/C21H17ClN6O2/c1-26-18-17(19(29)24-21(26)30)27-12-16(14-7-9-15(22)10-8-14)25-28(20(27)23-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,24,29,30)
InChIKeyLWVZYDBPBMVLGB-UHFFFAOYSA-N
XLogP2.50
TPSA88.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.86
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Related Compounds

1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898
1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3456589
7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626712
3-(4-fluorophenyl)-7,9-dimethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798141
1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3480782
3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626762
7-benzyl-3-methyl-8-piperidin-1-ylpurine-2,6-dione
CID 679995
3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610316
8-(azepan-1-yl)-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione
CID 1050339
7-benzyl-3-methyl-8-(4-methylpiperidin-1-yl)purine-2,6-dione
CID 1089313
9-(4-chlorophenyl)-1-methyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 1401146
7-benzyl-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 6958477

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 4106507) is 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is Cn1c(=O)[nH]c(=O)c2c1nc1n2CC(c2ccc(Cl)cc2)=NN1Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is LWVZYDBPBMVLGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN6O2/c1-26-18-17(19(29)24-21(26)30)27-12-16(14-7-9-15(22)10-8-14)25-28(20(27)23-18)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,24,29,30).
What are the key properties of 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 420.86 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(4-chlorophenyl)-9-methyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 4106507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).