2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

C22H21FN4O2 — CID 69451074

About 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one

2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 69451074) has the molecular formula C22H21FN4O2 and a molecular weight of 392.43 g/mol. Its IUPAC name is 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

• Compound Name: 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
• PubChem CID: 69451074
• Molecular Formula: C22H21FN4O2
• Molecular Weight: 392.43 g/mol
• Exact Mass: 392.16
• IUPAC Name: 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one
• SMILES: CCOc1cccc(-c2cccnc2F)c1C1CC(=O)c2c(C)nc(N)nc2C1
• InChI: InChI=1S/C22H21FN4O2/c1-3-29-18-8-4-6-14(15-7-5-9-25-21(15)23)20(18)13-10-16-19(17(28)11-13)12(2)26-22(24)27-16/h4-9,13H,3,10-11H2,1-2H3,(H2,24,26,27)
• InChIKey: MSZZEVIBCZYQJS-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 90.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.43
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?

The IUPAC name of 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one (CID 69451074) is 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one.

What is the SMILES notation for 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?

The canonical SMILES for 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is CCOc1cccc(-c2cccnc2F)c1C1CC(=O)c2c(C)nc(N)nc2C1.

What is the InChIKey of 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?

The InChIKey is MSZZEVIBCZYQJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN4O2/c1-3-29-18-8-4-6-14(15-7-5-9-25-21(15)23)20(18)13-10-16-19(17(28)11-13)12(2)26-22(24)27-16/h4-9,13H,3,10-11H2,1-2H3,(H2,24,26,27).

What are the key properties of 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one?

2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 392.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-[2-ethoxy-6-(2-fluoro-3-pyridinyl)phenyl]-4-methyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 69451074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).