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

C20H23FN6O2 — CID 16614631

IUPAC3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C20H23FN6O2/c1-4-5-6-11-27-19-22-17-16(18(28)25(3)20(29)24(17)2)26(19)12-15(23-27)13-7-9-14(21)10-8-13/h7-10H,4-6,11-12H2,1-3H3
InChIKeyLGBNSHALDMEGHX-UHFFFAOYSA-N
MW398.44 g/mol
LogP1.99
Rot. Bonds5

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

3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16614631) has the molecular formula C20H23FN6O2 and a molecular weight of 398.44 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16614631
Molecular FormulaC20H23FN6O2
Molecular Weight398.44 g/mol
Exact Mass398.19
IUPAC Name3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCCCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C
InChIInChI=1S/C20H23FN6O2/c1-4-5-6-11-27-19-22-17-16(18(28)25(3)20(29)24(17)2)26(19)12-15(23-27)13-7-9-14(21)10-8-13/h7-10H,4-6,11-12H2,1-3H3
InChIKeyLGBNSHALDMEGHX-UHFFFAOYSA-N
XLogP1.99
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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Related Compounds

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-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3456589
3-(4-fluorophenyl)-7,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626762
1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898
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-(3,3-dimethyl-2-oxobutyl)-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018503
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
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-chlorophenyl)-7,9-dimethyl-1-(3-oxobutan-2-yl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18525292
1,7-bis(2-methoxyethyl)-9-methyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626564
1-benzyl-3-(3-methoxyphenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3480782
ethyl 2-(1-ethyl-9-methyl-6,8-dioxo-3-phenyl-4H-purino[8,7-c][1,2,4]triazin-7-yl)acetate
CID 3064807

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16614631) is 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCCCCN1N=C(c2ccc(F)cc2)Cn2c1nc1c2c(=O)n(C)c(=O)n1C.
What is the InChIKey of 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is LGBNSHALDMEGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O2/c1-4-5-6-11-27-19-22-17-16(18(28)25(3)20(29)24(17)2)26(19)12-15(23-27)13-7-9-14(21)10-8-13/h7-10H,4-6,11-12H2,1-3H3.
What are the key properties of 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 398.44 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-7,9-dimethyl-1-pentyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16614631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).