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

C16H18FN7O2 — CID 67307628

IUPAC8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCNCCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C16H18FN7O2/c1-18-7-8-19-9-12-20-13-14(22-21-12)24(16(26)23(2)15(13)25)11-5-3-10(17)4-6-11/h3-6,18-19H,7-9H2,1-2H3
InChIKeyJRJWPDQPALKFFJ-UHFFFAOYSA-N
MW359.37 g/mol
LogP-0.68
Rot. Bonds6

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

8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307628) has the molecular formula C16H18FN7O2 and a molecular weight of 359.37 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307628
Molecular FormulaC16H18FN7O2
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Name8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCNCCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1
InChIInChI=1S/C16H18FN7O2/c1-18-7-8-19-9-12-20-13-14(22-21-12)24(16(26)23(2)15(13)25)11-5-3-10(17)4-6-11/h3-6,18-19H,7-9H2,1-2H3
InChIKeyJRJWPDQPALKFFJ-UHFFFAOYSA-N
XLogP-0.68
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.37
LogP ≤ 5-0.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307628) is 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is CNCCNCc1nnc2c(n1)c(=O)n(C)c(=O)n2-c1ccc(F)cc1.
What is the InChIKey of 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is JRJWPDQPALKFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7O2/c1-18-7-8-19-9-12-20-13-14(22-21-12)24(16(26)23(2)15(13)25)11-5-3-10(17)4-6-11/h3-6,18-19H,7-9H2,1-2H3.
What are the key properties of 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 359.37 g/mol, XLogP of -0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-6-methyl-3-[[2-(methylamino)ethylamino]methyl]pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).