acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine

C70H56BBr3F2N18O8 — CID 158273782

About acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine

acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine (PubChem CID 158273782) has the molecular formula C70H56BBr3F2N18O8 and a molecular weight of 1565.86 g/mol. Its IUPAC name is acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine.

Molecular Properties

• Compound Name: acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine
• PubChem CID: 158273782
• Molecular Formula: C70H56BBr3F2N18O8
• Molecular Weight: 1565.86 g/mol
• Exact Mass: 1562.21
• IUPAC Name: acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine
• SMILES: CC(=O)Nc1ncnc2c(Br)cccc12.CC(=O)O.CC(=O)OC(C)=O.N#Cc1cccc(Br)c1N.Nc1ncnc2c(-c3cc(-c4ccccc4F)nc4ncccc34)cccc12.Nc1ncnc2c(Br)cccc12.OB(O)c1cc(-c2ccccc2F)nc2ncccc12.c1ncncn1
• InChI: InChI=1S/C22H14FN5.C14H10BFN2O2.C10H8BrN3O.C8H6BrN3.C7H5BrN2.C4H6O3.C3H3N3.C2H4O2/c23-18-9-2-1-5-15(18)19-11-17(14-8-4-10-25-22(14)28-19)13-6-3-7-16-20(13)26-12-27-21(16)24;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;1-6(15)14-10-7-3-2-4-8(11)9(7)12-5-13-10;9-6-3-1-2-5-7(6)11-4-12-8(5)10;8-6-3-1-2-5(4-9)7(6)10;1-3(5)7-4(2)6;1-4-2-6-3-5-1;1-2(3)4/h1-12H,(H2,24,26,27);1-8,19-20H;2-5H,1H3,(H,12,13,14,15);1-4H,(H2,10,11,12);1-3H,10H2;1-2H3;1-3H;1H3,(H,3,4)
• InChIKey: KREUGBPFDIYFCJ-UHFFFAOYSA-N
• XLogP: 12.03
• TPSA: 419.65 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 5
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1565.86
LogP ≤ 5	12.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine?

The IUPAC name of acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine (CID 158273782) is acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine.

What is the SMILES notation for acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine?

The canonical SMILES for acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine is CC(=O)Nc1ncnc2c(Br)cccc12.CC(=O)O.CC(=O)OC(C)=O.N#Cc1cccc(Br)c1N.Nc1ncnc2c(-c3cc(-c4ccccc4F)nc4ncccc34)cccc12.Nc1ncnc2c(Br)cccc12.OB(O)c1cc(-c2ccccc2F)nc2ncccc12.c1ncncn1.

What is the InChIKey of acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine?

The InChIKey is KREUGBPFDIYFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14FN5.C14H10BFN2O2.C10H8BrN3O.C8H6BrN3.C7H5BrN2.C4H6O3.C3H3N3.C2H4O2/c23-18-9-2-1-5-15(18)19-11-17(14-8-4-10-25-22(14)28-19)13-6-3-7-16-20(13)26-12-27-21(16)24;16-12-6-2-1-4-10(12)13-8-11(15(19)20)9-5-3-7-17-14(9)18-13;1-6(15)14-10-7-3-2-4-8(11)9(7)12-5-13-10;9-6-3-1-2-5-7(6)11-4-12-8(5)10;8-6-3-1-2-5(4-9)7(6)10;1-3(5)7-4(2)6;1-4-2-6-3-5-1;1-2(3)4/h1-12H,(H2,24,26,27);1-8,19-20H;2-5H,1H3,(H,12,13,14,15);1-4H,(H2,10,11,12);1-3H,10H2;1-2H3;1-3H;1H3,(H,3,4).

What are the key properties of acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine?

acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine has a molecular weight of 1565.86 g/mol, XLogP of 12.03, 5 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;acetyl acetate;2-amino-3-bromobenzonitrile;8-bromoquinazolin-4-amine;N-(8-bromoquinazolin-4-yl)acetamide;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;8-[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]quinazolin-4-amine;1,3,5-triazine is sourced from PubChem (CID 158273782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).