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

C15H15FN6O3 — CID 67306740

IUPAC3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(OCCCN)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C15H15FN6O3/c1-21-13(23)11-12(19-20-14(18-11)25-8-2-7-17)22(15(21)24)10-5-3-9(16)4-6-10/h3-6H,2,7-8,17H2,1H3
InChIKeyMVACLCNWESSMMG-UHFFFAOYSA-N
MW346.32 g/mol
LogP-0.26
Rot. Bonds5

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

3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67306740) has the molecular formula C15H15FN6O3 and a molecular weight of 346.32 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67306740
Molecular FormulaC15H15FN6O3
Molecular Weight346.32 g/mol
Exact Mass346.12
IUPAC Name3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(OCCCN)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C15H15FN6O3/c1-21-13(23)11-12(19-20-14(18-11)25-8-2-7-17)22(15(21)24)10-5-3-9(16)4-6-10/h3-6H,2,7-8,17H2,1H3
InChIKeyMVACLCNWESSMMG-UHFFFAOYSA-N
XLogP-0.26
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 5-0.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67308372
3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67308353
3-(3-aminopropoxy)-6-methyl-8-(pyridin-3-ylmethyl)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307263
3-[[3-(diethylamino)propylamino]methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67308239
2-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylacetamide
CID 67307955
3-(dimethylamino)-N-[[8-(4-fluorophenyl)-6-methyl-5,7-dioxopyrimido[5,4-e][1,2,4]triazin-3-yl]methyl]-N-methylpropanamide
CID 67307633
8-[(3,4-difluorophenyl)methyl]-6-methyl-3-(3-piperazin-1-ylpropoxy)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 44628953
8-cyclopentyl-3-[3-(dimethylamino)propoxy]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67308025
8-cyclopentyl-3-[3-[2-(dimethylamino)ethylamino]propoxy]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307574
2-(4-ethoxyphenyl)-9-(4-fluorophenyl)-7-methyl-8-oxopurine-6-carboxamide
CID 53088237
3-[4-(3-aminopropylamino)phenyl]-8-cyclopentyl-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
CID 67307856
1-(4-fluorophenyl)-9-methyl-2-(2,4,6-trifluorophenoxy)purin-6-one
CID 24957893

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67306740) is 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(OCCCN)nnc2n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is MVACLCNWESSMMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN6O3/c1-21-13(23)11-12(19-20-14(18-11)25-8-2-7-17)22(15(21)24)10-5-3-9(16)4-6-10/h3-6H,2,7-8,17H2,1H3.
What are the key properties of 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 346.32 g/mol, XLogP of -0.26, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67306740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).