3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

C20H26FN7O2 — CID 67308239

IUPAC3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C20H26FN7O2/c1-4-27(5-2)12-6-11-22-13-16-23-17-18(25-24-16)28(20(30)26(3)19(17)29)15-9-7-14(21)8-10-15/h7-10,22H,4-6,11-13H2,1-3H3
InChIKeyIVNXXBRQWQHRGA-UHFFFAOYSA-N
MW415.47 g/mol
LogP0.83
Rot. Bonds9

About 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione

3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308239) has the molecular formula C20H26FN7O2 and a molecular weight of 415.47 g/mol. Its IUPAC name is 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308239
Molecular FormulaC20H26FN7O2
Molecular Weight415.47 g/mol
Exact Mass415.21
IUPAC Name3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C20H26FN7O2/c1-4-27(5-2)12-6-11-22-13-16-23-17-18(25-24-16)28(20(30)26(3)19(17)29)15-9-7-14(21)8-10-15/h7-10,22H,4-6,11-13H2,1-3H3
InChIKeyIVNXXBRQWQHRGA-UHFFFAOYSA-N
XLogP0.83
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-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

8-(3-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155553697
8-(4-fluorophenyl)-1,3-dimethyl-7,9-dihydro-6H-purino[7,8-a]pyrazine-2,4-dione
CID 155556727
6-methyl-3-phenylpyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
CID 6097374
6-methyl-3-(pyridin-2-yl)pyrimido[5,4-e][1,2,4]triazine-5,7(6H,8H)-dione
CID 6401283
7-butyl-8-{[4-(4-fluorophenyl)piperazin-1-yl]methyl}-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4889318
8-((4-(2-fluorophenyl)piperazin-1-yl)methyl)-7-isobutyl-3-methyl-1H-purine-2,6(3H,7H)-dione
CID 4901303
N-(2,4-difluorophenyl)-4-(1,3,7-trimethyl-2,6-dioxopurin-8-yl)piperazine-1-carboxamide
CID 23605633
1-(2-(4-(4-fluorophenyl)piperazin-1-yl)ethyl)-3,7,9-trimethyl-7,9-dihydro-[1,2,4]triazino[3,4-f]purine-6,8(1H,4H)-dione
CID 17495687
1-(2-(4-(2-fluorophenyl)piperazin-1-yl)ethyl)-3,4,7,9-tetramethyl-7,9-dihydro-[1,2,4]triazino[3,4-f]purine-6,8(1H,4H)-dione
CID 17602972
1,3,7-Trimethyl-8-[3-(4-phenylpiperazin-1-yl)propylamino]purine-2,6-dione
CID 10549573
7-But-2-ynyl-3-methyl-1-[(5-methyl-2-phenyltriazol-4-yl)methyl]-8-piperazin-1-ylpurine-2,6-dione
CID 122189870
(1,2,4)Triazino(3,4-f)purine-6,8(7H,9H)-dione, 1,4-dihydro-1-phenyl-3,4,9-trimethyl-
CID 3064957

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308239) is 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCN(CC)CCCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is IVNXXBRQWQHRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O2/c1-4-27(5-2)12-6-11-22-13-16-23-17-18(25-24-16)28(20(30)26(3)19(17)29)15-9-7-14(21)8-10-15/h7-10,22H,4-6,11-13H2,1-3H3.
What are the key properties of 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 415.47 g/mol, XLogP of 0.83, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).