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

C20H23ClN6O3 — CID 16610384

IUPAC7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C)C(C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C
InChIInChI=1S/C20H23ClN6O3/c1-12-13(2)27-16-17(22-19(27)26(23-12)9-10-30-4)24(3)20(29)25(18(16)28)11-14-7-5-6-8-15(14)21/h5-8,13H,9-11H2,1-4H3
InChIKeyFYOHPTKPCVTTID-UHFFFAOYSA-N
MW430.90 g/mol
LogP2.00
Rot. Bonds5

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

7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16610384) has the molecular formula C20H23ClN6O3 and a molecular weight of 430.90 g/mol. Its IUPAC name is 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16610384
Molecular FormulaC20H23ClN6O3
Molecular Weight430.90 g/mol
Exact Mass430.15
IUPAC Name7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCOCCN1N=C(C)C(C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C
InChIInChI=1S/C20H23ClN6O3/c1-12-13(2)27-16-17(22-19(27)26(23-12)9-10-30-4)24(3)20(29)25(18(16)28)11-14-7-5-6-8-15(14)21/h5-8,13H,9-11H2,1-4H3
InChIKeyFYOHPTKPCVTTID-UHFFFAOYSA-N
XLogP2.00
TPSA86.65 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.90
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4R)-7-[(2-chlorophenyl)methyl]-1-(2-ethoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797633
(4R)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-(naphthalen-1-ylmethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 41334218
(4S)-1-[(2-chlorophenyl)methyl]-3,4,7,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509700
(4S)-1-(2-ethoxyethyl)-3,4,9-trimethyl-7-[(2-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797908
(4S)-1-(2-methoxyethyl)-3,4,9-trimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51443072
(4S)-7-ethyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476139
(4R)-1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40789267
1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626755
(4S)-7-butyl-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51476808
(4R)-7-[(4-chlorophenyl)methyl]-1-(2-ethoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40790284
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614579

Frequently Asked Questions

What is the IUPAC name of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16610384) is 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is COCCN1N=C(C)C(C)n2c1nc1c2c(=O)n(Cc2ccccc2Cl)c(=O)n1C.
What is the InChIKey of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is FYOHPTKPCVTTID-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O3/c1-12-13(2)27-16-17(22-19(27)26(23-12)9-10-30-4)24(3)20(29)25(18(16)28)11-14-7-5-6-8-15(14)21/h5-8,13H,9-11H2,1-4H3.
What are the key properties of 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 430.90 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-chlorophenyl)methyl]-1-(2-methoxyethyl)-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16610384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).