7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C24H23F7N8O2 — CID 169118117

IUPAC7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCCn1cnc2cc(-c3cnc(C(F)(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H19F4N5O.C5H4F3N3O/c1-2-3-4-5-6-28-10-26-14-8-11(13(20)7-12(14)18(28)29)15-9-25-16(17(24)27-15)19(21,22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-10H,2-6H2,1H3,(H2,24,27);1H,(H3,9,11,12)
InChIKeyYXXLBTQEJUXUJX-UHFFFAOYSA-N
MW588.49 g/mol
LogP4.54
Rot. Bonds6

About 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118117) has the molecular formula C24H23F7N8O2 and a molecular weight of 588.49 g/mol. Its IUPAC name is 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
PubChem CID169118117
Molecular FormulaC24H23F7N8O2
Molecular Weight588.49 g/mol
Exact Mass588.18
IUPAC Name7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
SMILESCCCCCCn1cnc2cc(-c3cnc(C(F)(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C19H19F4N5O.C5H4F3N3O/c1-2-3-4-5-6-28-10-26-14-8-11(13(20)7-12(14)18(28)29)15-9-25-16(17(24)27-15)19(21,22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-10H,2-6H2,1H3,(H2,24,27);1H,(H3,9,11,12)
InChIKeyYXXLBTQEJUXUJX-UHFFFAOYSA-N
XLogP4.54
TPSA158.46 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.49
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one 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 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The IUPAC name of 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118117) is 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.
What is the SMILES notation for 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The canonical SMILES for 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is CCCCCCn1cnc2cc(-c3cnc(C(F)(F)F)c(N)n3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
The InChIKey is YXXLBTQEJUXUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F4N5O.C5H4F3N3O/c1-2-3-4-5-6-28-10-26-14-8-11(13(20)7-12(14)18(28)29)15-9-25-16(17(24)27-15)19(21,22)23;6-5(7,8)3-2(9)1-10-11-4(3)12/h7-10H,2-6H2,1H3,(H2,24,27);1H,(H3,9,11,12).
What are the key properties of 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?
7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 588.49 g/mol, XLogP of 4.54, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-amino-5-(trifluoromethyl)pyrazin-2-yl]-6-fluoro-3-hexylquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).