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

C19H23FN8O2 — CID 67307479

IUPAC8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(NCCCN3CCNCC3)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H23FN8O2/c1-26-17(29)15-16(28(19(26)30)14-5-3-13(20)4-6-14)24-25-18(23-15)22-7-2-10-27-11-8-21-9-12-27/h3-6,21H,2,7-12H2,1H3,(H,22,23,25)
InChIKeySBOKBAFUQVTQAG-UHFFFAOYSA-N
MW414.45 g/mol
LogP-0.28
Rot. Bonds6

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

8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (PubChem CID 67307479) has the molecular formula C19H23FN8O2 and a molecular weight of 414.45 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.

Molecular Properties

Compound Name8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
PubChem CID67307479
Molecular FormulaC19H23FN8O2
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione
SMILESCn1c(=O)c2nc(NCCCN3CCNCC3)nnc2n(-c2ccc(F)cc2)c1=O
InChIInChI=1S/C19H23FN8O2/c1-26-17(29)15-16(28(19(26)30)14-5-3-13(20)4-6-14)24-25-18(23-15)22-7-2-10-27-11-8-21-9-12-27/h3-6,21H,2,7-12H2,1H3,(H,22,23,25)
InChIKeySBOKBAFUQVTQAG-UHFFFAOYSA-N
XLogP-0.28
TPSA109.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
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)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The IUPAC name of 8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione (CID 67307479) is 8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione.
What is the SMILES notation for 8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The canonical SMILES for 8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is Cn1c(=O)c2nc(NCCCN3CCNCC3)nnc2n(-c2ccc(F)cc2)c1=O.
What is the InChIKey of 8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
The InChIKey is SBOKBAFUQVTQAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN8O2/c1-26-17(29)15-16(28(19(26)30)14-5-3-13(20)4-6-14)24-25-18(23-15)22-7-2-10-27-11-8-21-9-12-27/h3-6,21H,2,7-12H2,1H3,(H,22,23,25).
What are the key properties of 8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione?
8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione has a molecular weight of 414.45 g/mol, XLogP of -0.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-6-methyl-3-(3-piperazin-1-ylpropylamino)pyrimido[5,4-e][1,2,4]triazine-5,7-dione is sourced from PubChem (CID 67307479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).