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

C17H20FN7O3 — CID 67306473

IUPAC8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(NCCCNCCO)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H20FN7O3/c1-24-15(27)13-14(25(17(24)28)12-5-3-11(18)4-6-12)22-23-16(21-13)20-8-2-7-19-9-10-26/h3-6,19,26H,2,7-10H2,1H3,(H,20,21,23)
InChIKeyIMESNXJDQRKUHZ-UHFFFAOYSA-N
MW389.39 g/mol
LogP-0.60
Rot. Bonds8

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

8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67306473) has the molecular formula C17H20FN7O3 and a molecular weight of 389.39 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67306473
Molecular FormulaC17H20FN7O3
Molecular Weight389.39 g/mol
Exact Mass389.16
IUPAC Name8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(NCCCNCCO)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C17H20FN7O3/c1-24-15(27)13-14(25(17(24)28)12-5-3-11(18)4-6-12)22-23-16(21-13)20-8-2-7-19-9-10-26/h3-6,19,26H,2,7-10H2,1H3,(H,20,21,23)
InChIKeyIMESNXJDQRKUHZ-UHFFFAOYSA-N
XLogP-0.60
TPSA126.96 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.39
LogP ≤ 5-0.60
H-Bond Donors ≤ 53
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 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67306473) is 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(NCCCNCCO)nnc2n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is IMESNXJDQRKUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN7O3/c1-24-15(27)13-14(25(17(24)28)12-5-3-11(18)4-6-12)22-23-16(21-13)20-8-2-7-19-9-10-26/h3-6,19,26H,2,7-10H2,1H3,(H,20,21,23).
What are the key properties of 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione?
8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 389.39 g/mol, XLogP of -0.60, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-3-[3-(2-hydroxyethylamino)propylamino]-6-methylpyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67306473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).