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

C19H24FN7O2 — CID 67307291

IUPAC3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C19H24FN7O2/c1-4-26(5-2)11-10-21-12-15-22-16-17(24-23-15)27(19(29)25(3)18(16)28)14-8-6-13(20)7-9-14/h6-9,21H,4-5,10-12H2,1-3H3
InChIKeyNVIGSTNTEPPSSX-UHFFFAOYSA-N
MW401.45 g/mol
LogP0.44
Rot. Bonds8

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

3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307291) has the molecular formula C19H24FN7O2 and a molecular weight of 401.45 g/mol. Its IUPAC name is 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307291
Molecular FormulaC19H24FN7O2
Molecular Weight401.45 g/mol
Exact Mass401.20
IUPAC Name3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C19H24FN7O2/c1-4-26(5-2)11-10-21-12-15-22-16-17(24-23-15)27(19(29)25(3)18(16)28)14-8-6-13(20)7-9-14/h6-9,21H,4-5,10-12H2,1-3H3
InChIKeyNVIGSTNTEPPSSX-UHFFFAOYSA-N
XLogP0.44
TPSA97.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[2-(diethylamino)ethylamino]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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307291) is 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCN(CC)CCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is NVIGSTNTEPPSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN7O2/c1-4-26(5-2)11-10-21-12-15-22-16-17(24-23-15)27(19(29)25(3)18(16)28)14-8-6-13(20)7-9-14/h6-9,21H,4-5,10-12H2,1-3H3.
What are the key properties of 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 401.45 g/mol, XLogP of 0.44, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(diethylamino)ethylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).