2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea

C102H133BBr6Cl8F7N25O15 — CID 164980103

About 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea (PubChem CID 164980103) has the molecular formula C102H133BBr6Cl8F7N25O15 and a molecular weight of 2857.20 g/mol. Its IUPAC name is 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea.

Molecular Properties

• Compound Name: 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea
• PubChem CID: 164980103
• Molecular Formula: C102H133BBr6Cl8F7N25O15
• Molecular Weight: 2857.20 g/mol
• Exact Mass: 2846.31
• IUPAC Name: 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea
• SMILES: C.C.C.C.CN(C)C1CNC1.C[C@@H]1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.NC(N)=O.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.Nc1c(C(=O)O)ccc(Br)c1F.Nc1n[nH]c2cccc(B(O)O)c12.O=c1[nH]c(=O)c2cc(Br)c(Cl)c(F)c2[nH]1.[2H]CF
• InChI: InChI=1S/C24H33BrClFN6O2.C19H22BrCl2FN4O2.C11H22N2O2.C8HBrCl3FN2.C8H3BrClFN2O2.C7H8BN3O2.C7H4BrClFNO2.C7H5BrFNO2.C5H12N2.CH3F.CH4N2O.4CH4/c1-13-10-33(23(34)35-24(3,4)5)14(2)9-32(13)21-16-8-17(26)18(25)19(27)20(16)28-22(29-21)31-11-15(12-31)30(6)7;1-9-8-27(18(28)29-19(3,4)5)10(2)7-26(9)16-11-6-12(21)13(20)14(23)15(11)24-17(22)25-16;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;9-3-1-2-6(5(11)4(3)10)12-8(15)13-7(2)14;9-7-6-4(8(12)13)2-1-3-5(6)10-11-7;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;1-7(2)5-3-6-4-5;1-2;2-1(3)4;;;;/h8,13-15H,9-12H2,1-7H3;6,9-10H,7-8H2,1-5H3;8-9,12H,6-7H2,1-5H3;1H;1H,(H2,12,13,14,15);1-3,12-13H,(H3,9,10,11);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);5-6H,3-4H2,1-2H3;1H3;(H4,2,3,4);4*1H4/t13-,14+;9-,10+;8-,9+;;;;;;;;;;;;/m000............/s1/i;;;;;;;;;1D
• InChIKey: FIYGGJYXMKAKAC-VGHKZJOZSA-N
• XLogP: 23.20
• TPSA: 562.85 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 30
• Rotatable Bonds: 8
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2857.20
LogP ≤ 5	23.20
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea?

The IUPAC name of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea (CID 164980103) is 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea.

What is the SMILES notation for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea?

The canonical SMILES for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea is C.C.C.C.CN(C)C1CNC1.C[C@@H]1CN(c2nc(Cl)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN(c2nc(N3CC(N(C)C)C3)nc3c(F)c(Br)c(Cl)cc23)[C@@H](C)CN1C(=O)OC(C)(C)C.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.Fc1c(Br)c(Cl)cc2c(Cl)nc(Cl)nc12.NC(N)=O.Nc1c(C(=O)O)cc(Cl)c(Br)c1F.Nc1c(C(=O)O)ccc(Br)c1F.Nc1n[nH]c2cccc(B(O)O)c12.O=c1[nH]c(=O)c2cc(Br)c(Cl)c(F)c2[nH]1.[2H]CF.

What is the InChIKey of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea?

The InChIKey is FIYGGJYXMKAKAC-VGHKZJOZSA-N. The full InChI is InChI=1S/C24H33BrClFN6O2.C19H22BrCl2FN4O2.C11H22N2O2.C8HBrCl3FN2.C8H3BrClFN2O2.C7H8BN3O2.C7H4BrClFNO2.C7H5BrFNO2.C5H12N2.CH3F.CH4N2O.4CH4/c1-13-10-33(23(34)35-24(3,4)5)14(2)9-32(13)21-16-8-17(26)18(25)19(27)20(16)28-22(29-21)31-11-15(12-31)30(6)7;1-9-8-27(18(28)29-19(3,4)5)10(2)7-26(9)16-11-6-12(21)13(20)14(23)15(11)24-17(22)25-16;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;9-4-3(10)1-2-6(5(4)13)14-8(12)15-7(2)11;9-3-1-2-6(5(11)4(3)10)12-8(15)13-7(2)14;9-7-6-4(8(12)13)2-1-3-5(6)10-11-7;8-4-3(9)1-2(7(12)13)6(11)5(4)10;8-4-2-1-3(7(11)12)6(10)5(4)9;1-7(2)5-3-6-4-5;1-2;2-1(3)4;;;;/h8,13-15H,9-12H2,1-7H3;6,9-10H,7-8H2,1-5H3;8-9,12H,6-7H2,1-5H3;1H;1H,(H2,12,13,14,15);1-3,12-13H,(H3,9,10,11);1H,11H2,(H,12,13);1-2H,10H2,(H,11,12);5-6H,3-4H2,1-2H3;1H3;(H4,2,3,4);4*1H4/t13-,14+;9-,10+;8-,9+;;;;;;;;;;;;/m000............/s1/i;;;;;;;;;1D;;;;;.

What are the key properties of 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea?

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea has a molecular weight of 2857.20 g/mol, XLogP of 23.20, 8 rotatable bonds, 14 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;2-amino-4-bromo-3-fluorobenzoic acid;(3-amino-1H-indazol-4-yl)boronic acid;6-bromo-7-chloro-8-fluoro-1H-quinazoline-2,4-dione;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;tert-butyl (2R,5S)-4-[7-bromo-6-chloro-2-[3-(dimethylamino)azetidin-1-yl]-8-fluoroquinazolin-4-yl]-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)-2,5-dimethylpiperazine-1-carboxylate;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate;deuterio(fluoro)methane;N,N-dimethylazetidin-3-amine;methane;urea is sourced from PubChem (CID 164980103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).