7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

C23H21ClF6N8O3 — CID 169118734

About 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one

7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (PubChem CID 169118734) has the molecular formula C23H21ClF6N8O3 and a molecular weight of 606.92 g/mol. Its IUPAC name is 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

Molecular Properties

• Compound Name: 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• PubChem CID: 169118734
• Molecular Formula: C23H21ClF6N8O3
• Molecular Weight: 606.92 g/mol
• Exact Mass: 606.13
• IUPAC Name: 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one
• SMILES: Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ncc1Cl
• InChI: InChI=1S/C18H17ClF3N5O2.C5H4F3N3O/c19-12-8-24-16(26-15(12)23)10-7-14-11(6-13(10)20)17(28)27(9-25-14)4-2-1-3-5-29-18(21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-9,18H,1-5H2,(H2,23,24,26);1H,(H3,9,11,12)
• InChIKey: DGCBTEZDFPJUKO-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 167.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.92
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The IUPAC name of 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one (CID 169118734) is 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one.

What is the SMILES notation for 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The canonical SMILES for 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is Nc1cn[nH]c(=O)c1C(F)(F)F.Nc1nc(-c2cc3ncn(CCCCCOC(F)F)c(=O)c3cc2F)ncc1Cl.

What is the InChIKey of 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

The InChIKey is DGCBTEZDFPJUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O2.C5H4F3N3O/c19-12-8-24-16(26-15(12)23)10-7-14-11(6-13(10)20)17(28)27(9-25-14)4-2-1-3-5-29-18(21)22;6-5(7,8)3-2(9)1-10-11-4(3)12/h6-9,18H,1-5H2,(H2,23,24,26);1H,(H3,9,11,12).

What are the key properties of 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one?

7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one has a molecular weight of 606.92 g/mol, XLogP of 4.01, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-amino-5-chloropyrimidin-2-yl)-3-[5-(difluoromethoxy)pentyl]-6-fluoroquinazolin-4-one;4-amino-5-(trifluoromethyl)-1H-pyridazin-6-one is sourced from PubChem (CID 169118734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).