4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one

C25H25F6N7O2 — CID 169118578

About 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one (PubChem CID 169118578) has the molecular formula C25H25F6N7O2 and a molecular weight of 569.51 g/mol. Its IUPAC name is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one.

Molecular Properties

• Compound Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one
• PubChem CID: 169118578
• Molecular Formula: C25H25F6N7O2
• Molecular Weight: 569.51 g/mol
• Exact Mass: 569.20
• IUPAC Name: 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one
• SMILES: C1CCCCC1.Cn1cnc2cc(-c3ncc(C(F)F)cn3)c(F)cc2c1=O.Nc1cn[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C14H9F3N4O.C6H12.C5H4F3N3O/c1-21-6-20-11-3-8(10(15)2-9(11)14(21)22)13-18-4-7(5-19-13)12(16)17;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-6,12H,1H3;1-6H2;1H,(H3,9,11,12)
• InChIKey: RGHQMKMYGXJGKR-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 132.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.51
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one?

The IUPAC name of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one (CID 169118578) is 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one.

What is the SMILES notation for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one?

The canonical SMILES for 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one is C1CCCCC1.Cn1cnc2cc(-c3ncc(C(F)F)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;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one?

The InChIKey is RGHQMKMYGXJGKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4O.C6H12.C5H4F3N3O/c1-21-6-20-11-3-8(10(15)2-9(11)14(21)22)13-18-4-7(5-19-13)12(16)17;1-2-4-6-5-3-1;6-5(7,8)3-2(9)1-10-11-4(3)12/h2-6,12H,1H3;1-6H2;1H,(H3,9,11,12).

What are the key properties of 4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one?

4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one has a molecular weight of 569.51 g/mol, XLogP of 5.18, 2 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;cyclohexane;7-[5-(difluoromethyl)pyrimidin-2-yl]-6-fluoro-3-methylquinazolin-4-one is sourced from PubChem (CID 169118578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).