1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

C20H27FN6O3 — CID 167999127

IUPAC1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCOCCN1N=C(C)CN2C3C(=O)N(Cc4ccccc4F)C(=O)N(C)C3NC12
InChIInChI=1S/C20H27FN6O3/c1-4-30-10-9-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-7-5-6-8-15(14)21/h5-8,16-17,19,22H,4,9-12H2,1-3H3
InChIKeyHWWGQNKRCQXKFO-UHFFFAOYSA-N
MW418.47 g/mol
LogP0.83
Rot. Bonds6

About 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione

1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (PubChem CID 167999127) has the molecular formula C20H27FN6O3 and a molecular weight of 418.47 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
PubChem CID167999127
Molecular FormulaC20H27FN6O3
Molecular Weight418.47 g/mol
Exact Mass418.21
IUPAC Name1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
SMILESCCOCCN1N=C(C)CN2C3C(=O)N(Cc4ccccc4F)C(=O)N(C)C3NC12
InChIInChI=1S/C20H27FN6O3/c1-4-30-10-9-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-7-5-6-8-15(14)21/h5-8,16-17,19,22H,4,9-12H2,1-3H3
InChIKeyHWWGQNKRCQXKFO-UHFFFAOYSA-N
XLogP0.83
TPSA80.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The IUPAC name of 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione (CID 167999127) is 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione.
What is the SMILES notation for 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The canonical SMILES for 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is CCOCCN1N=C(C)CN2C3C(=O)N(Cc4ccccc4F)C(=O)N(C)C3NC12.
What is the InChIKey of 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
The InChIKey is HWWGQNKRCQXKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O3/c1-4-30-10-9-27-19-22-17-16(25(19)11-13(2)23-27)18(28)26(20(29)24(17)3)12-14-7-5-6-8-15(14)21/h5-8,16-17,19,22H,4,9-12H2,1-3H3.
What are the key properties of 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione?
1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione has a molecular weight of 418.47 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-7-[(2-fluorophenyl)methyl]-3,9-dimethyl-5a,9a,10,10a-tetrahydro-4H-purino[8,7-c][1,2,4]triazine-6,8-dione is sourced from PubChem (CID 167999127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).