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

C20H27FN8O2 — CID 67306824

IUPAC3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNCCNc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C20H27FN8O2/c1-4-28(5-2)13-12-22-10-11-23-19-24-16-17(25-26-19)29(20(31)27(3)18(16)30)15-8-6-14(21)7-9-15/h6-9,22H,4-5,10-13H2,1-3H3,(H,23,24,26)
InChIKeyQXKFYAVIVULLGO-UHFFFAOYSA-N
MW430.49 g/mol
LogP0.36
Rot. Bonds10

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

3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67306824) has the molecular formula C20H27FN8O2 and a molecular weight of 430.49 g/mol. Its IUPAC name is 3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67306824
Molecular FormulaC20H27FN8O2
Molecular Weight430.49 g/mol
Exact Mass430.22
IUPAC Name3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCCN(CC)CCNCCNc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C20H27FN8O2/c1-4-28(5-2)13-12-22-10-11-23-19-24-16-17(25-26-19)29(20(31)27(3)18(16)30)15-8-6-14(21)7-9-15/h6-9,22H,4-5,10-13H2,1-3H3,(H,23,24,26)
InChIKeyQXKFYAVIVULLGO-UHFFFAOYSA-N
XLogP0.36
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.49
LogP ≤ 50.36
H-Bond Donors ≤ 52
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-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67306824) is 3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CCN(CC)CCNCCNc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is QXKFYAVIVULLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN8O2/c1-4-28(5-2)13-12-22-10-11-23-19-24-16-17(25-26-19)29(20(31)27(3)18(16)30)15-8-6-14(21)7-9-15/h6-9,22H,4-5,10-13H2,1-3H3,(H,23,24,26).
What are the key properties of 3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 430.49 g/mol, XLogP of 0.36, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(diethylamino)ethylamino]ethylamino]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67306824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).