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

C16H16F2N6O3 — CID 67308353

IUPAC3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(OCCCN)nnc2n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C16H16F2N6O3/c1-23-14(25)12-13(21-22-15(20-12)27-6-2-5-19)24(16(23)26)8-9-3-4-10(17)11(18)7-9/h3-4,7H,2,5-6,8,19H2,1H3
InChIKeyYOOALOKBTPLEGR-UHFFFAOYSA-N
MW378.34 g/mol
LogP-0.06
Rot. Bonds6

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

3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308353) has the molecular formula C16H16F2N6O3 and a molecular weight of 378.34 g/mol. Its IUPAC name is 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308353
Molecular FormulaC16H16F2N6O3
Molecular Weight378.34 g/mol
Exact Mass378.13
IUPAC Name3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(OCCCN)nnc2n(Cc2ccc(F)c(F)c2)c1=O
InChIInChI=1S/C16H16F2N6O3/c1-23-14(25)12-13(21-22-15(20-12)27-6-2-5-19)24(16(23)26)8-9-3-4-10(17)11(18)7-9/h3-4,7H,2,5-6,8,19H2,1H3
InChIKeyYOOALOKBTPLEGR-UHFFFAOYSA-N
XLogP-0.06
TPSA117.92 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308353) is 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(OCCCN)nnc2n(Cc2ccc(F)c(F)c2)c1=O.
What is the InChIKey of 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is YOOALOKBTPLEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N6O3/c1-23-14(25)12-13(21-22-15(20-12)27-6-2-5-19)24(16(23)26)8-9-3-4-10(17)11(18)7-9/h3-4,7H,2,5-6,8,19H2,1H3.
What are the key properties of 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 378.34 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-aminopropoxy)-8-[(3,4-difluorophenyl)methyl]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).