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

C16H18FN7O2 — CID 67308372

IUPAC3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(CNCCCN)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C16H18FN7O2/c1-23-15(25)13-14(22-21-12(20-13)9-19-8-2-7-18)24(16(23)26)11-5-3-10(17)4-6-11/h3-6,19H,2,7-9,18H2,1H3
InChIKeyWJIUUPSRHDTIKK-UHFFFAOYSA-N
MW359.37 g/mol
LogP-0.55
Rot. Bonds6

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

3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67308372) has the molecular formula C16H18FN7O2 and a molecular weight of 359.37 g/mol. Its IUPAC name is 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67308372
Molecular FormulaC16H18FN7O2
Molecular Weight359.37 g/mol
Exact Mass359.15
IUPAC Name3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(CNCCCN)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C16H18FN7O2/c1-23-15(25)13-14(22-21-12(20-13)9-19-8-2-7-18)24(16(23)26)11-5-3-10(17)4-6-11/h3-6,19H,2,7-9,18H2,1H3
InChIKeyWJIUUPSRHDTIKK-UHFFFAOYSA-N
XLogP-0.55
TPSA120.72 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 ≤ 5-0.55
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 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67308372) is 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(CNCCCN)nnc2n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is WJIUUPSRHDTIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN7O2/c1-23-15(25)13-14(22-21-12(20-13)9-19-8-2-7-18)24(16(23)26)11-5-3-10(17)4-6-11/h3-6,19H,2,7-9,18H2,1H3.
What are the key properties of 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 359.37 g/mol, XLogP of -0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-aminopropylamino)methyl]-8-(4-fluorophenyl)-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67308372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).