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

C20H21FN6O2 — CID 16623635

IUPAC1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C20H21FN6O2/c1-4-5-10-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-6-8-15(21)9-7-14/h4-9H,10-12H2,1-3H3/b5-4+
InChIKeyCWCAOAWKRLIJCF-SNAWJCMRSA-N
MW396.43 g/mol
LogP1.86
Rot. Bonds4

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

1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 16623635) has the molecular formula C20H21FN6O2 and a molecular weight of 396.43 g/mol. Its IUPAC name is 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID16623635
Molecular FormulaC20H21FN6O2
Molecular Weight396.43 g/mol
Exact Mass396.17
IUPAC Name1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESC/C=C/CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C
InChIInChI=1S/C20H21FN6O2/c1-4-5-10-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-6-8-15(21)9-7-14/h4-9H,10-12H2,1-3H3/b5-4+
InChIKeyCWCAOAWKRLIJCF-SNAWJCMRSA-N
XLogP1.86
TPSA77.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-(2-ethoxyethyl)-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610003
3,9-dimethyl-7-[(4-methylphenyl)methyl]-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 18525337
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-[(E)-but-2-enyl]-3,9-dimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615109
7-[(4-chlorophenyl)methyl]-3,9-dimethyl-1-(2-oxopropyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610264
1-(2-ethoxyethyl)-3,9-dimethyl-7-[(4-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16615123
7-[(E)-but-2-enyl]-1-(2-ethoxyethyl)-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610387
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
7-[(2,5-dimethylphenyl)methyl]-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610024
methyl 2-(7-benzyl-3,9-dimethyl-6,8-dioxo-4H-purino[8,7-c][1,2,4]triazin-1-yl)acetate
CID 16805388
1-(2-methoxyethyl)-3,9-dimethyl-7-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 82018520
7-butyl-3,9-dimethyl-1-prop-2-enyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 17483668

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 16623635) is 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is C/C=C/CN1N=C(C)Cn2c1nc1c2c(=O)n(Cc2ccc(F)cc2)c(=O)n1C.
What is the InChIKey of 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is CWCAOAWKRLIJCF-SNAWJCMRSA-N. The full InChI is InChI=1S/C20H21FN6O2/c1-4-5-10-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-6-8-15(21)9-7-14/h4-9H,10-12H2,1-3H3/b5-4+.
What are the key properties of 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 396.43 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-but-2-enyl]-7-[(4-fluorophenyl)methyl]-3,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 16623635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).