2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

C54H67BBr3ClF5N19O8 — CID 164968537

About 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride

2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (PubChem CID 164968537) has the molecular formula C54H67BBr3ClF5N19O8 and a molecular weight of 1491.22 g/mol. Its IUPAC name is 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
• PubChem CID: 164968537
• Molecular Formula: C54H67BBr3ClF5N19O8
• Molecular Weight: 1491.22 g/mol
• Exact Mass: 1487.27
• IUPAC Name: 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
• SMILES: CC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1c(F)cc(Br)cc1F.Cl.NCCCO.Nc1nc(NCCCO)c2c(F)cc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2c(F)cc(Br)cc2n1.Nc1nc2cc(Br)cc(F)c2c(=O)[nH]1.[H]N=C(N)N
• InChI: InChI=1S/C14H15FN6O.C11H12BrFN4O.C9H15BN2O2.C8H5BrF2O2.C8H5BrFN3O.C3H9NO.CH5N3.ClH/c15-9-6-8(10-2-4-18-21-10)7-11-12(9)13(17-3-1-5-22)20-14(16)19-11;12-6-4-7(13)9-8(5-6)16-11(14)17-10(9)15-2-1-3-18;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-13-8(12)7-5(10)2-4(9)3-6(7)11;9-3-1-4(10)6-5(2-3)12-8(11)13-7(6)14;4-2-1-3-5;2-1(3)4;/h2,4,6-7,22H,1,3,5H2,(H,18,21)(H3,16,17,19,20);4-5,18H,1-3H2,(H3,14,15,16,17);5-6H,1-4H3,(H,11,12);2-3H,1H3;1-2H,(H3,11,12,13,14);5H,1-4H2;(H5,2,3,4);1H
• InChIKey: SEUOAAKLEUSKHA-UHFFFAOYSA-N
• XLogP: 6.66
• TPSA: 464.15 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1491.22
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The IUPAC name of 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (CID 164968537) is 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

What is the SMILES notation for 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The canonical SMILES for 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is CC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1c(F)cc(Br)cc1F.Cl.NCCCO.Nc1nc(NCCCO)c2c(F)cc(-c3ccn[nH]3)cc2n1.Nc1nc(NCCCO)c2c(F)cc(Br)cc2n1.Nc1nc2cc(Br)cc(F)c2c(=O)[nH]1.[H]N=C(N)N.

What is the InChIKey of 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

The InChIKey is SEUOAAKLEUSKHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FN6O.C11H12BrFN4O.C9H15BN2O2.C8H5BrF2O2.C8H5BrFN3O.C3H9NO.CH5N3.ClH/c15-9-6-8(10-2-4-18-21-10)7-11-12(9)13(17-3-1-5-22)20-14(16)19-11;12-6-4-7(13)9-8(5-6)16-11(14)17-10(9)15-2-1-3-18;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-13-8(12)7-5(10)2-4(9)3-6(7)11;9-3-1-4(10)6-5(2-3)12-8(11)13-7(6)14;4-2-1-3-5;2-1(3)4;/h2,4,6-7,22H,1,3,5H2,(H,18,21)(H3,16,17,19,20);4-5,18H,1-3H2,(H3,14,15,16,17);5-6H,1-4H3,(H,11,12);2-3H,1H3;1-2H,(H3,11,12,13,14);5H,1-4H2;(H5,2,3,4);1H.

What are the key properties of 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?

2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride has a molecular weight of 1491.22 g/mol, XLogP of 6.66, 13 rotatable bonds, 15 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 164968537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).