2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate

C93H121BBr5Cl7N19O15P — CID 159747533

About 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate

2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate (PubChem CID 159747533) has the molecular formula C93H121BBr5Cl7N19O15P and a molecular weight of 2434.59 g/mol. Its IUPAC name is 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate.

Molecular Properties

• Compound Name: 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate
• PubChem CID: 159747533
• Molecular Formula: C93H121BBr5Cl7N19O15P
• Molecular Weight: 2434.59 g/mol
• Exact Mass: 2425.29
• IUPAC Name: 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate
• SMILES: CC(=O)OC(Cl)(Cl)Cl.CC(C)(C)N.CCN.CCN1C(=O)c2cccc(Br)c2NC1Cl.CCN1C(=O)c2cccc(Br)c2NC1NC(C)(C)C.CCNC(=O)c1cccc(Br)c1N.CCn1c(=O)[nH]c2c(Br)cccc2c1=O.CCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Nc1c(Br)cccc1C(=O)O.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C21H25N5O2.C14H20BrN3O.C13H19BN2O3.C10H10BrClN2O.C10H9BrN2O2.C9H11BrN2O.C7H6BrNO2.C4H11N.C3H3Cl3O2.C2H7N.Cl3OP/c1-6-26-19(28)13-9-7-8-12(17(13)24-20(26)25-21(3,4)5)15-10-14-16(23-15)11(2)22-18(14)27;1-5-18-12(19)9-7-6-8-10(15)11(9)16-13(18)17-14(2,3)4;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-2-14-9(15)6-4-3-5-7(11)8(6)13-10(14)12;1-2-13-9(14)6-4-3-5-7(11)8(6)12-10(13)15;1-2-12-9(13)6-4-3-5-7(10)8(6)11;8-5-3-1-2-4(6(5)9)7(10)11;1-4(2,3)5;1-2(7)8-3(4,5)6;1-2-3;1-5(2,3)4/h7-11,23H,6H2,1-5H3,(H,22,27)(H,24,25);6-8,13,16-17H,5H2,1-4H3;6-7,16H,1-5H3,(H,15,17);3-5,10,13H,2H2,1H3;3-5H,2H2,1H3,(H,12,15);3-5H,2,11H2,1H3,(H,12,13);1-3H,9H2,(H,10,11);5H2,1-3H3;1H3;2-3H2,1H3;/t11-;;7-;;;;;;;;/m1.1......../s1
• InChIKey: NDFPVARHGLPAPS-VYTWCVEPSA-N
• XLogP: 20.79
• TPSA: 500.58 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 25
• Rotatable Bonds: 11
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2434.59
LogP ≤ 5	20.79
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate?

The IUPAC name of 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate (CID 159747533) is 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate.

What is the SMILES notation for 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate?

The canonical SMILES for 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate is CC(=O)OC(Cl)(Cl)Cl.CC(C)(C)N.CCN.CCN1C(=O)c2cccc(Br)c2NC1Cl.CCN1C(=O)c2cccc(Br)c2NC1NC(C)(C)C.CCNC(=O)c1cccc(Br)c1N.CCn1c(=O)[nH]c2c(Br)cccc2c1=O.CCn1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Nc1c(Br)cccc1C(=O)O.O=P(Cl)(Cl)Cl.

What is the InChIKey of 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate?

The InChIKey is NDFPVARHGLPAPS-VYTWCVEPSA-N. The full InChI is InChI=1S/C21H25N5O2.C14H20BrN3O.C13H19BN2O3.C10H10BrClN2O.C10H9BrN2O2.C9H11BrN2O.C7H6BrNO2.C4H11N.C3H3Cl3O2.C2H7N.Cl3OP/c1-6-26-19(28)13-9-7-8-12(17(13)24-20(26)25-21(3,4)5)15-10-14-16(23-15)11(2)22-18(14)27;1-5-18-12(19)9-7-6-8-10(15)11(9)16-13(18)17-14(2,3)4;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-2-14-9(15)6-4-3-5-7(11)8(6)13-10(14)12;1-2-13-9(14)6-4-3-5-7(11)8(6)12-10(13)15;1-2-12-9(13)6-4-3-5-7(10)8(6)11;8-5-3-1-2-4(6(5)9)7(10)11;1-4(2,3)5;1-2(7)8-3(4,5)6;1-2-3;1-5(2,3)4/h7-11,23H,6H2,1-5H3,(H,22,27)(H,24,25);6-8,13,16-17H,5H2,1-4H3;6-7,16H,1-5H3,(H,15,17);3-5,10,13H,2H2,1H3;3-5H,2H2,1H3,(H,12,15);3-5H,2,11H2,1H3,(H,12,13);1-3H,9H2,(H,10,11);5H2,1-3H3;1H3;2-3H2,1H3;/t11-;;7-;;;;;;;;/m1.1......../s1.

What are the key properties of 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate?

2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate has a molecular weight of 2434.59 g/mol, XLogP of 20.79, 11 rotatable bonds, 15 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-ethylbenzamide;8-bromo-2-(tert-butylamino)-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-2-chloro-3-ethyl-1,2-dihydroquinazolin-4-one;8-bromo-3-ethyl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-3-ethyl-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]quinazolin-4-one;ethanamine;2-methylpropan-2-amine;(6R)-6-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-4-one;phosphoryl trichloride;trichloromethyl acetate is sourced from PubChem (CID 159747533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).