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

C58H79BBr3ClFN19O8 — CID 164997066

IUPAC2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1c(C)cc(Br)cc1F.Cc1cc(-c2ccn[nH]2)cc2nc(N)nc(NCCCO)c12.Cc1cc(Br)cc2nc(N)[nH]c(=O)c12.Cc1cc(Br)cc2nc(N)nc(NCCCO)c12.Cl.NCCCO.[H]N=C(N)N
InChIInChI=1S/C15H18N6O.C12H15BrN4O.C9H15BN2O2.C9H8BrFO2.C9H8BrN3O.C3H9NO.CH5N3.ClH/c1-9-7-10(11-3-5-18-21-11)8-12-13(9)14(17-4-2-6-22)20-15(16)19-12;1-7-5-8(13)6-9-10(7)11(15-3-2-4-18)17-12(14)16-9;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-4-2-5(10)3-6-7(4)8(14)13-9(11)12-6;4-2-1-3-5;2-1(3)4;/h3,5,7-8,22H,2,4,6H2,1H3,(H,18,21)(H3,16,17,19,20);5-6,18H,2-4H2,1H3,(H3,14,15,16,17);5-6H,1-4H3,(H,11,12);3-4H,1-2H3;2-3H,1H3,(H3,11,12,13,14);5H,1-4H2;(H5,2,3,4);1H
InChIKeyJJLNODAEFBAVMP-UHFFFAOYSA-N
MW1475.37 g/mol
LogP7.34
Rot. Bonds13

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

2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (PubChem CID 164997066) has the molecular formula C58H79BBr3ClFN19O8 and a molecular weight of 1475.37 g/mol. Its IUPAC name is 2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride.

Molecular Properties

Compound Name2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
PubChem CID164997066
Molecular FormulaC58H79BBr3ClFN19O8
Molecular Weight1475.37 g/mol
Exact Mass1471.37
IUPAC Name2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
SMILESCC1(C)OB(c2ccn[nH]2)OC1(C)C.COC(=O)c1c(C)cc(Br)cc1F.Cc1cc(-c2ccn[nH]2)cc2nc(N)nc(NCCCO)c12.Cc1cc(Br)cc2nc(N)[nH]c(=O)c12.Cc1cc(Br)cc2nc(N)nc(NCCCO)c12.Cl.NCCCO.[H]N=C(N)N
InChIInChI=1S/C15H18N6O.C12H15BrN4O.C9H15BN2O2.C9H8BrFO2.C9H8BrN3O.C3H9NO.CH5N3.ClH/c1-9-7-10(11-3-5-18-21-11)8-12-13(9)14(17-4-2-6-22)20-15(16)19-12;1-7-5-8(13)6-9-10(7)11(15-3-2-4-18)17-12(14)16-9;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-4-2-5(10)3-6-7(4)8(14)13-9(11)12-6;4-2-1-3-5;2-1(3)4;/h3,5,7-8,22H,2,4,6H2,1H3,(H,18,21)(H3,16,17,19,20);5-6,18H,2-4H2,1H3,(H3,14,15,16,17);5-6H,1-4H3,(H,11,12);3-4H,1-2H3;2-3H,1H3,(H3,11,12,13,14);5H,1-4H2;(H5,2,3,4);1H
InChIKeyJJLNODAEFBAVMP-UHFFFAOYSA-N
XLogP7.34
TPSA464.15 Ų
H-Bond Donors15
H-Bond Acceptors22
Rotatable Bonds13
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001475.37
LogP ≤ 57.34
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1022

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'}

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

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Related Compounds

2-[3-[(7-bromoquinazolin-4-yl)amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide;carbon dioxide;methyl 4-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]benzoate;(4-methylphenyl)boronic acid
CID 158421520
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
3-[[2-amino-5,7-bis(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;2-amino-7-bromo-5-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-chloro-6-fluorobenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 165037397
2-amino-7-bromo-5-fluoro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-fluoroquinazolin-4-yl)amino]cyclohexan-1-ol;3-aminocyclohexan-1-ol;cis-(1R,3S)-3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclohexan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;trans-(1S,3S)-3-[[2-amino-5-fluoro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]cyclohexan-1-ol
CID 165047282
sodium;2-amino-7-bromo-5-methoxy-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methoxyquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methoxy-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;deuterio(fluoro)methane;guanidine;methanolate;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-fluoro-6-methoxybenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride
CID 165052688
2-amino-7-bromo-3H-quinazolin-4-one;3-[(2-amino-7-bromoquinazolin-4-yl)amino]propan-1-ol;3-aminopropan-1-ol;3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 165058309
2-amino-7-bromo-5-(dimethylamino)-3H-quinazolin-4-one;3-[[2-amino-7-bromo-5-(dimethylamino)quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-5-(dimethylamino)-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2,6-difluorobenzoate;methyl 4-bromo-2-(dimethylamino)-6-fluorobenzoate;propane;3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyrrole;hydrochloride
CID 165106522

Frequently Asked Questions

What is the IUPAC name of 2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The IUPAC name of 2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride (CID 164997066) is 2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;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-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The canonical SMILES for 2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;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(C)cc(Br)cc1F.Cc1cc(-c2ccn[nH]2)cc2nc(N)nc(NCCCO)c12.Cc1cc(Br)cc2nc(N)[nH]c(=O)c12.Cc1cc(Br)cc2nc(N)nc(NCCCO)c12.Cl.NCCCO.[H]N=C(N)N.
What is the InChIKey of 2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
The InChIKey is JJLNODAEFBAVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O.C12H15BrN4O.C9H15BN2O2.C9H8BrFO2.C9H8BrN3O.C3H9NO.CH5N3.ClH/c1-9-7-10(11-3-5-18-21-11)8-12-13(9)14(17-4-2-6-22)20-15(16)19-12;1-7-5-8(13)6-9-10(7)11(15-3-2-4-18)17-12(14)16-9;1-8(2)9(3,4)14-10(13-8)7-5-6-11-12-7;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-4-2-5(10)3-6-7(4)8(14)13-9(11)12-6;4-2-1-3-5;2-1(3)4;/h3,5,7-8,22H,2,4,6H2,1H3,(H,18,21)(H3,16,17,19,20);5-6,18H,2-4H2,1H3,(H3,14,15,16,17);5-6H,1-4H3,(H,11,12);3-4H,1-2H3;2-3H,1H3,(H3,11,12,13,14);5H,1-4H2;(H5,2,3,4);1H.
What are the key properties of 2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride?
2-amino-7-bromo-5-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride has a molecular weight of 1475.37 g/mol, XLogP of 7.34, 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-methyl-3H-quinazolin-4-one;3-[(2-amino-7-bromo-5-methylquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-5-methyl-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;guanidine;methyl 4-bromo-2-fluoro-6-methylbenzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;hydrochloride is sourced from PubChem (CID 164997066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).