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

C18H22FN7O3 — CID 67307200

IUPAC3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCN(C)CCNCCOc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C18H22FN7O3/c1-24(2)10-8-20-9-11-29-17-21-14-15(22-23-17)26(18(28)25(3)16(14)27)13-6-4-12(19)5-7-13/h4-7,20H,8-11H2,1-3H3
InChIKeyFPGXDFZJAGHHPF-UHFFFAOYSA-N
MW403.42 g/mol
LogP-0.46
Rot. Bonds8

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

3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307200) has the molecular formula C18H22FN7O3 and a molecular weight of 403.42 g/mol. Its IUPAC name is 3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307200
Molecular FormulaC18H22FN7O3
Molecular Weight403.42 g/mol
Exact Mass403.18
IUPAC Name3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCN(C)CCNCCOc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C18H22FN7O3/c1-24(2)10-8-20-9-11-29-17-21-14-15(22-23-17)26(18(28)25(3)16(14)27)13-6-4-12(19)5-7-13/h4-7,20H,8-11H2,1-3H3
InChIKeyFPGXDFZJAGHHPF-UHFFFAOYSA-N
XLogP-0.46
TPSA107.17 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.42
LogP ≤ 5-0.46
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-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307200) is 3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is CN(C)CCNCCOc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is FPGXDFZJAGHHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN7O3/c1-24(2)10-8-20-9-11-29-17-21-14-15(22-23-17)26(18(28)25(3)16(14)27)13-6-4-12(19)5-7-13/h4-7,20H,8-11H2,1-3H3.
What are the key properties of 3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 403.42 g/mol, XLogP of -0.46, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(dimethylamino)ethylamino]ethoxy]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).