2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride

C63H62BBr4Cl5F5N16O10P — CID 164956853

IUPAC2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride
SMILESCC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Fc1cc2c(Cl)nc(Cl)nc2cc1Br.Nc1cc(Br)c(F)cc1C(=O)O.Nc1nc(NCCCO)c2cc(F)c(Br)cc2n1.Nc1nc(NCCCO)c2cc(F)c(C3=CC=NC3)cc2n1.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2cc(F)c(Br)cc2[nH]1
InChIInChI=1S/C15H16FN5O.C14H23BN2O3.C11H12BrFN4O.C8H2BrCl2FN2.C8H4BrFN2O2.C7H5BrFNO2.Cl3OP/c16-12-6-11-13(7-10(12)9-2-4-18-8-9)20-15(17)21-14(11)19-3-1-5-22;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;12-7-5-9-6(4-8(7)13)10(15-2-1-3-18)17-11(14)16-9;9-4-2-6-3(1-5(4)12)7(10)14-8(11)13-6;9-4-2-6-3(1-5(4)10)7(13)12-8(14)11-6;8-4-2-6(10)3(7(11)12)1-5(4)9;1-5(2,3)4/h2,4,6-7,22H,1,3,5,8H2,(H3,17,19,20,21);8-9,12H,5-7,10H2,1-4H3;4-5,18H,1-3H2,(H3,14,15,16,17);1-2H;1-2H,(H2,11,12,13,14);1-2H,10H2,(H,11,12);
InChIKeyBHEOMGASKWTGHJ-UHFFFAOYSA-N
MW1836.95 g/mol
LogP15.04
Rot. Bonds12

About 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride

2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride (PubChem CID 164956853) has the molecular formula C63H62BBr4Cl5F5N16O10P and a molecular weight of 1836.95 g/mol. Its IUPAC name is 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride.

Molecular Properties

Compound Name2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride
PubChem CID164956853
Molecular FormulaC63H62BBr4Cl5F5N16O10P
Molecular Weight1836.95 g/mol
Exact Mass1829.98
IUPAC Name2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride
SMILESCC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Fc1cc2c(Cl)nc(Cl)nc2cc1Br.Nc1cc(Br)c(F)cc1C(=O)O.Nc1nc(NCCCO)c2cc(F)c(Br)cc2n1.Nc1nc(NCCCO)c2cc(F)c(C3=CC=NC3)cc2n1.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2cc(F)c(Br)cc2[nH]1
InChIInChI=1S/C15H16FN5O.C14H23BN2O3.C11H12BrFN4O.C8H2BrCl2FN2.C8H4BrFN2O2.C7H5BrFNO2.Cl3OP/c16-12-6-11-13(7-10(12)9-2-4-18-8-9)20-15(17)21-14(11)19-3-1-5-22;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;12-7-5-9-6(4-8(7)13)10(15-2-1-3-18)17-11(14)16-9;9-4-2-6-3(1-5(4)12)7(10)14-8(11)13-6;9-4-2-6-3(1-5(4)10)7(13)12-8(14)11-6;8-4-2-6(10)3(7(11)12)1-5(4)9;1-5(2,3)4/h2,4,6-7,22H,1,3,5,8H2,(H3,17,19,20,21);8-9,12H,5-7,10H2,1-4H3;4-5,18H,1-3H2,(H3,14,15,16,17);1-2H;1-2H,(H2,11,12,13,14);1-2H,10H2,(H,11,12);
InChIKeyBHEOMGASKWTGHJ-UHFFFAOYSA-N
XLogP15.04
TPSA397.88 Ų
H-Bond Donors10
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001836.95
LogP ≤ 515.04
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride with MolForge

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Related Compounds

7-bromo-6-chloro-2-(2-chloroethyl)-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-2-ethenyl-8-fluoroquinazoline;tert-butyl 4-[7-bromo-6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-(7-bromo-6-chloro-2-ethenyl-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-2-[2-(dimethylamino)ethyl]-8-fluoro-7-[5-methyl-1-(oxan-2-yl)indazol-4-yl]quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-isocyano-2-methoxyethane;methyl 2-amino-4-bromo-5-chloro-3-fluorobenzoate;[5-methyl-1-(oxan-2-yl)indazol-4-yl]boronic acid;propane
CID 161462484
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
2-amino-7-bromo-3H-quinazolin-4-one;4-N,7-bis(1H-pyrazol-5-yl)quinazoline-2,4-diamine;7-bromo-4-chloroquinazolin-2-amine;7-bromo-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;methanol;7-[2-(oxan-2-yl)pyrazol-3-yl]-4-N-(1H-pyrazol-5-yl)quinazoline-2,4-diamine;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride;1H-pyrazol-5-amine;hydrochloride
CID 164991890
2-amino-4-bromo-5-chlorobenzoic acid;2-amino-7-bromo-6-chloro-3H-quinazolin-4-one;3-[(2-amino-7-bromo-6-chloroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-chloro-7-[2-(oxan-2-yl)pyrazol-3-yl]quinazolin-4-yl]amino]propan-1-ol;3-[[2-amino-6-chloro-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]propan-1-ol;3-aminopropan-1-ol;methane;methanol;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;hydrochloride
CID 165049780
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-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride?
The IUPAC name of 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride (CID 164956853) is 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride.
What is the SMILES notation for 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride?
The canonical SMILES for 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride is CC1(C)OB(c2ccnn2C2CCCCO2)OC1(C)C.Fc1cc2c(Cl)nc(Cl)nc2cc1Br.Nc1cc(Br)c(F)cc1C(=O)O.Nc1nc(NCCCO)c2cc(F)c(Br)cc2n1.Nc1nc(NCCCO)c2cc(F)c(C3=CC=NC3)cc2n1.O=P(Cl)(Cl)Cl.O=c1[nH]c(=O)c2cc(F)c(Br)cc2[nH]1.
What is the InChIKey of 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride?
The InChIKey is BHEOMGASKWTGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5O.C14H23BN2O3.C11H12BrFN4O.C8H2BrCl2FN2.C8H4BrFN2O2.C7H5BrFNO2.Cl3OP/c16-12-6-11-13(7-10(12)9-2-4-18-8-9)20-15(17)21-14(11)19-3-1-5-22;1-13(2)14(3,4)20-15(19-13)11-8-9-16-17(11)12-7-5-6-10-18-12;12-7-5-9-6(4-8(7)13)10(15-2-1-3-18)17-11(14)16-9;9-4-2-6-3(1-5(4)12)7(10)14-8(11)13-6;9-4-2-6-3(1-5(4)10)7(13)12-8(14)11-6;8-4-2-6(10)3(7(11)12)1-5(4)9;1-5(2,3)4/h2,4,6-7,22H,1,3,5,8H2,(H3,17,19,20,21);8-9,12H,5-7,10H2,1-4H3;4-5,18H,1-3H2,(H3,14,15,16,17);1-2H;1-2H,(H2,11,12,13,14);1-2H,10H2,(H,11,12);.
What are the key properties of 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride?
2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride has a molecular weight of 1836.95 g/mol, XLogP of 15.04, 12 rotatable bonds, 10 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-bromo-5-fluorobenzoic acid;3-[(2-amino-7-bromo-6-fluoroquinazolin-4-yl)amino]propan-1-ol;3-[[2-amino-6-fluoro-7-(2H-pyrrol-3-yl)quinazolin-4-yl]amino]propan-1-ol;7-bromo-2,4-dichloro-6-fluoroquinazoline;7-bromo-6-fluoro-1H-quinazoline-2,4-dione;1-(oxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;phosphoryl trichloride is sourced from PubChem (CID 164956853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).