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

C19H19ClN6O3 — CID 18525292

IUPAC3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)C(C)N1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C19H19ClN6O3/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/h5-8,10H,9H2,1-4H3
InChIKeyVECIVPJUBRCUDX-UHFFFAOYSA-N
MW414.85 g/mol
LogP1.29
Rot. Bonds3

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

3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 18525292) has the molecular formula C19H19ClN6O3 and a molecular weight of 414.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID18525292
Molecular FormulaC19H19ClN6O3
Molecular Weight414.85 g/mol
Exact Mass414.12
IUPAC Name3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC(=O)C(C)N1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C19H19ClN6O3/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/h5-8,10H,9H2,1-4H3
InChIKeyVECIVPJUBRCUDX-UHFFFAOYSA-N
XLogP1.29
TPSA94.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,7,9-trimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18576922
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
1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898
3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16614631
1-(3,3-dimethyl-2-oxobutyl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018503
1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3456589
1-[(3R)-1,1-dioxothiolan-3-yl]-7,9-dimethyl-3-(4-methylphenyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40943662
(4R)-3,4,7,9-tetramethyl-1-[(2R)-3-oxobutan-2-yl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40509725
3-(4-fluorophenyl)-7,9-dimethyl-1-(2-phenylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16798141
3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626762
7,9-dimethyl-1-[(3-methylphenyl)methyl]-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626712
7,9-dimethyl-3-phenyl-1-[(Z)-3-phenylprop-2-enyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 98384947

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 18525292) is 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC(=O)C(C)N1N=C(c2ccc(Cl)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is VECIVPJUBRCUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN6O3/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/h5-8,10H,9H2,1-4H3.
What are the key properties of 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 414.85 g/mol, XLogP of 1.29, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 18525292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).