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

C21H28FN7O3 — CID 67307174

IUPAC3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNCCCOc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C21H28FN7O3/c1-4-28(5-2)13-12-23-11-6-14-32-20-24-17-18(25-26-20)29(21(31)27(3)19(17)30)16-9-7-15(22)8-10-16/h7-10,23H,4-6,11-14H2,1-3H3
InChIKeyCAVMXWNPOACFFV-UHFFFAOYSA-N
MW445.50 g/mol
LogP0.71
Rot. Bonds11

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

3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307174) has the molecular formula C21H28FN7O3 and a molecular weight of 445.50 g/mol. Its IUPAC name is 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307174
Molecular FormulaC21H28FN7O3
Molecular Weight445.50 g/mol
Exact Mass445.22
IUPAC Name3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNCCCOc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C21H28FN7O3/c1-4-28(5-2)13-12-23-11-6-14-32-20-24-17-18(25-26-20)29(21(31)27(3)19(17)30)16-9-7-15(22)8-10-16/h7-10,23H,4-6,11-14H2,1-3H3
InChIKeyCAVMXWNPOACFFV-UHFFFAOYSA-N
XLogP0.71
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307174) is 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCN(CC)CCNCCCOc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is CAVMXWNPOACFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN7O3/c1-4-28(5-2)13-12-23-11-6-14-32-20-24-17-18(25-26-20)29(21(31)27(3)19(17)30)16-9-7-15(22)8-10-16/h7-10,23H,4-6,11-14H2,1-3H3.
What are the key properties of 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 445.50 g/mol, XLogP of 0.71, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(diethylamino)ethylamino]propoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).