4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one

C25H25F4N7O2 — CID 169119025

IUPAC4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one
SMILESCCCCCn1cnc2cc(-c3ncc(C4CC4)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H21FN4O.C5H4F3N3O/c1-2-3-4-7-25-12-24-18-9-15(17(21)8-16(18)20(25)26)19-22-10-14(11-23-19)13-5-6-13;6-5(7,8)3-2(9)1-10-11-4(3)12/h8-13H,2-7H2,1H3;1H,(H3,9,11,12)
InChIKeyFOXNYFHMCRWNBN-UHFFFAOYSA-N
MW531.51 g/mol
LogP4.43
Rot. Bonds6

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one (PubChem CID 169119025) has the molecular formula C25H25F4N7O2 and a molecular weight of 531.51 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one.

Molecular Properties

Compound Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one
PubChem CID169119025
Molecular FormulaC25H25F4N7O2
Molecular Weight531.51 g/mol
Exact Mass531.20
IUPAC Name4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one
SMILESCCCCCn1cnc2cc(-c3ncc(C4CC4)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
InChIInChI=1S/C20H21FN4O.C5H4F3N3O/c1-2-3-4-7-25-12-24-18-9-15(17(21)8-16(18)20(25)26)19-22-10-14(11-23-19)13-5-6-13;6-5(7,8)3-2(9)1-10-11-4(3)12/h8-13H,2-7H2,1H3;1H,(H3,9,11,12)
InChIKeyFOXNYFHMCRWNBN-UHFFFAOYSA-N
XLogP4.43
TPSA132.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one?
The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one (CID 169119025) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one.
What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one?
The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one is CCCCCn1cnc2cc(-c3ncc(C4CC4)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F.
What is the InChIKey of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one?
The InChIKey is FOXNYFHMCRWNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O.C5H4F3N3O/c1-2-3-4-7-25-12-24-18-9-15(17(21)8-16(18)20(25)26)19-22-10-14(11-23-19)13-5-6-13;6-5(7,8)3-2(9)1-10-11-4(3)12/h8-13H,2-7H2,1H3;1H,(H3,9,11,12).
What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one?
4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one has a molecular weight of 531.51 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;7-(5-cyclopropylpyrimidin-2-yl)-6-fluoro-3-pentylquinazolin-4-one is sourced from PubChem (CID 169119025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).