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

C18H19FN6O2 — CID 16614579

IUPAC7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(C)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1C
InChIInChI=1S/C18H19FN6O2/c1-10-11(2)25-14-15(20-17(25)23(4)21-10)22(3)18(27)24(16(14)26)9-12-7-5-6-8-13(12)19/h5-8,11H,9H2,1-4H3
InChIKeyBIBWLTJAABQEQO-UHFFFAOYSA-N
MW370.39 g/mol
LogP1.47
Rot. Bonds2

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

7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16614579) has the molecular formula C18H19FN6O2 and a molecular weight of 370.39 g/mol. Its IUPAC name is 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16614579
Molecular FormulaC18H19FN6O2
Molecular Weight370.39 g/mol
Exact Mass370.16
IUPAC Name7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCC1=NN(C)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1C
InChIInChI=1S/C18H19FN6O2/c1-10-11(2)25-14-15(20-17(25)23(4)21-10)22(3)18(27)24(16(14)26)9-12-7-5-6-8-13(12)19/h5-8,11H,9H2,1-4H3
InChIKeyBIBWLTJAABQEQO-UHFFFAOYSA-N
XLogP1.47
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,7-bis[(2-fluorophenyl)methyl]-3,4,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626755
(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
(4S)-7-[(4-bromophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 40797903
(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
(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
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
(7R)-9-(3,5-dimethylphenyl)-3-[(2-fluorophenyl)methyl]-1,7-dimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 40955403
(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
8-(3,5-dimethylpyrazol-1-yl)-1-[(2-fluorophenyl)methyl]-3,7-dimethylpurine-2,6-dione
CID 16854902
3,4,9-trimethyl-1,7-bis[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16626757
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958

Frequently Asked Questions

What is the IUPAC name of 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16614579) is 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CC1=NN(C)c2nc3c(c(=O)n(Cc4ccccc4F)c(=O)n3C)n2C1C.
What is the InChIKey of 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is BIBWLTJAABQEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FN6O2/c1-10-11(2)25-14-15(20-17(25)23(4)21-10)22(3)18(27)24(16(14)26)9-12-7-5-6-8-13(12)19/h5-8,11H,9H2,1-4H3.
What are the key properties of 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 370.39 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2-fluorophenyl)methyl]-1,3,4,9-tetramethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16614579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).