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

C17H17ClN6O2 — CID 16609772

IUPAC1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(Cc2ccccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
InChIInChI=1S/C17H17ClN6O2/c1-10-8-23-13-14(21(2)17(26)22(3)15(13)25)19-16(23)24(20-10)9-11-6-4-5-7-12(11)18/h4-7H,8-9H2,1-3H3
InChIKeyMONNKZOEGNPXET-UHFFFAOYSA-N
MW372.82 g/mol
LogP1.48
Rot. Bonds2

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

1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16609772) has the molecular formula C17H17ClN6O2 and a molecular weight of 372.82 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16609772
Molecular FormulaC17H17ClN6O2
Molecular Weight372.82 g/mol
Exact Mass372.11
IUPAC Name1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(Cc2ccccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1
InChIInChI=1S/C17H17ClN6O2/c1-10-8-23-13-14(21(2)17(26)22(3)15(13)25)19-16(23)24(20-10)9-11-6-4-5-7-12(11)18/h4-7H,8-9H2,1-3H3
InChIKeyMONNKZOEGNPXET-UHFFFAOYSA-N
XLogP1.48
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.82
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

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Related Compounds

7-[(2-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610463
3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
(4S)-1-[(2-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509700
7-ethyl-3,9-dimethyl-1-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610186
1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione
CID 4620790
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3456589
methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
CID 16805388
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614363
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610264

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16609772) is 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(Cc2ccccc2Cl)c2nc3c(c(=O)n(C)c(=O)n3C)n2C1.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is MONNKZOEGNPXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN6O2/c1-10-8-23-13-14(21(2)17(26)22(3)15(13)25)19-16(23)24(20-10)9-11-6-4-5-7-12(11)18/h4-7H,8-9H2,1-3H3.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 372.82 g/mol, XLogP of 1.48, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16609772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).