2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine

C98H134BBr5ClN19O12 — CID 161185382

IUPAC2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine
SMILESC.C.CC(C)(C)N.CC(C)N.CC(C)NC(=O)c1cccc(Br)c1N.CC(C)n1c(=O)[nH]c2c(Br)cccc2c1=O.CC(C)n1c(Cl)nc2c(Br)cccc2c1=O.CC(C)n1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.CC(C)n1c(NC(C)(C)C)nc2c(Br)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C22H27N5O2.C15H20BrN3O.C13H19BN2O3.C11H10BrClN2O.C11H11BrN2O2.C10H13BrN2O.C7H6BrNO2.C4H11N.C3H9N.2CH4/c1-11(2)27-20(29)14-9-7-8-13(18(14)25-21(27)26-22(4,5)6)16-10-15-17(24-16)12(3)23-19(15)28;1-9(2)19-13(20)10-7-6-8-11(16)12(10)17-14(19)18-15(3,4)5;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-6(2)15-10(16)7-4-3-5-8(12)9(7)14-11(15)13;1-6(2)14-10(15)7-4-3-5-8(12)9(7)13-11(14)16;1-6(2)13-10(14)7-4-3-5-8(11)9(7)12;8-5-3-1-2-4(6(5)9)7(10)11;1-4(2,3)5;1-3(2)4;;/h7-12,24H,1-6H3,(H,23,28)(H,25,26);6-9H,1-5H3,(H,17,18);6-7,16H,1-5H3,(H,15,17);3-6H,1-2H3;3-6H,1-2H3,(H,13,16);3-6H,12H2,1-2H3,(H,13,14);1-3H,9H2,(H,10,11);5H2,1-3H3;3H,4H2,1-2H3;2*1H4/t12-;;7-;;;;;;;;/m1.1......../s1
InChIKeyUTAAODZMZZERGV-DQOWODHSSA-N
MW2216.06 g/mol
LogP20.75
Rot. Bonds11

About 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine

2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine (PubChem CID 161185382) has the molecular formula C98H134BBr5ClN19O12 and a molecular weight of 2216.06 g/mol. Its IUPAC name is 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine.

Molecular Properties

Compound Name2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine
PubChem CID161185382
Molecular FormulaC98H134BBr5ClN19O12
Molecular Weight2216.06 g/mol
Exact Mass2209.62
IUPAC Name2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine
SMILESC.C.CC(C)(C)N.CC(C)N.CC(C)NC(=O)c1cccc(Br)c1N.CC(C)n1c(=O)[nH]c2c(Br)cccc2c1=O.CC(C)n1c(Cl)nc2c(Br)cccc2c1=O.CC(C)n1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.CC(C)n1c(NC(C)(C)C)nc2c(Br)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Nc1c(Br)cccc1C(=O)O
InChIInChI=1S/C22H27N5O2.C15H20BrN3O.C13H19BN2O3.C11H10BrClN2O.C11H11BrN2O2.C10H13BrN2O.C7H6BrNO2.C4H11N.C3H9N.2CH4/c1-11(2)27-20(29)14-9-7-8-13(18(14)25-21(27)26-22(4,5)6)16-10-15-17(24-16)12(3)23-19(15)28;1-9(2)19-13(20)10-7-6-8-11(16)12(10)17-14(19)18-15(3,4)5;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-6(2)15-10(16)7-4-3-5-8(12)9(7)14-11(15)13;1-6(2)14-10(15)7-4-3-5-8(12)9(7)13-11(14)16;1-6(2)13-10(14)7-4-3-5-8(11)9(7)12;8-5-3-1-2-4(6(5)9)7(10)11;1-4(2,3)5;1-3(2)4;;/h7-12,24H,1-6H3,(H,23,28)(H,25,26);6-9H,1-5H3,(H,17,18);6-7,16H,1-5H3,(H,15,17);3-6H,1-2H3;3-6H,1-2H3,(H,13,16);3-6H,12H2,1-2H3,(H,13,14);1-3H,9H2,(H,10,11);5H2,1-3H3;3H,4H2,1-2H3;2*1H4/t12-;;7-;;;;;;;;/m1.1......../s1
InChIKeyUTAAODZMZZERGV-DQOWODHSSA-N
XLogP20.75
TPSA462.31 Ų
H-Bond Donors13
H-Bond Acceptors24
Rotatable Bonds11
Heavy Atoms136
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002216.06
LogP ≤ 520.75
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine?
The IUPAC name of 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine (CID 161185382) is 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine.
What is the SMILES notation for 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine?
The canonical SMILES for 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine is C.C.CC(C)(C)N.CC(C)N.CC(C)NC(=O)c1cccc(Br)c1N.CC(C)n1c(=O)[nH]c2c(Br)cccc2c1=O.CC(C)n1c(Cl)nc2c(Br)cccc2c1=O.CC(C)n1c(NC(C)(C)C)nc2c(-c3cc4c([nH]3)[C@@H](C)NC4=O)cccc2c1=O.CC(C)n1c(NC(C)(C)C)nc2c(Br)cccc2c1=O.C[C@H]1NC(=O)c2cc(B3OC(C)(C)C(C)(C)O3)[nH]c21.Nc1c(Br)cccc1C(=O)O.
What is the InChIKey of 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine?
The InChIKey is UTAAODZMZZERGV-DQOWODHSSA-N. The full InChI is InChI=1S/C22H27N5O2.C15H20BrN3O.C13H19BN2O3.C11H10BrClN2O.C11H11BrN2O2.C10H13BrN2O.C7H6BrNO2.C4H11N.C3H9N.2CH4/c1-11(2)27-20(29)14-9-7-8-13(18(14)25-21(27)26-22(4,5)6)16-10-15-17(24-16)12(3)23-19(15)28;1-9(2)19-13(20)10-7-6-8-11(16)12(10)17-14(19)18-15(3,4)5;1-7-10-8(11(17)15-7)6-9(16-10)14-18-12(2,3)13(4,5)19-14;1-6(2)15-10(16)7-4-3-5-8(12)9(7)14-11(15)13;1-6(2)14-10(15)7-4-3-5-8(12)9(7)13-11(14)16;1-6(2)13-10(14)7-4-3-5-8(11)9(7)12;8-5-3-1-2-4(6(5)9)7(10)11;1-4(2,3)5;1-3(2)4;;/h7-12,24H,1-6H3,(H,23,28)(H,25,26);6-9H,1-5H3,(H,17,18);6-7,16H,1-5H3,(H,15,17);3-6H,1-2H3;3-6H,1-2H3,(H,13,16);3-6H,12H2,1-2H3,(H,13,14);1-3H,9H2,(H,10,11);5H2,1-3H3;3H,4H2,1-2H3;2*1H4/t12-;;7-;;;;;;;;/m1.1......../s1.
What are the key properties of 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine?
2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine has a molecular weight of 2216.06 g/mol, XLogP of 20.75, 11 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-bromobenzoic acid;2-amino-3-bromo-N-propan-2-ylbenzamide;8-bromo-2-(tert-butylamino)-3-propan-2-ylquinazolin-4-one;8-bromo-2-chloro-3-propan-2-ylquinazolin-4-one;8-bromo-3-propan-2-yl-1H-quinazoline-2,4-dione;2-(tert-butylamino)-8-[(6R)-6-methyl-4-oxo-5,6-dihydro-1H-pyrrolo[3,4-b]pyrrol-2-yl]-3-propan-2-ylquinazolin-4-one;methane;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;propan-2-amine is sourced from PubChem (CID 161185382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).