1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride

C93H118BrCl2N17O19S — CID 158952485

About 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride

1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride (PubChem CID 158952485) has the molecular formula C93H118BrCl2N17O19S and a molecular weight of 1960.94 g/mol. Its IUPAC name is 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride.

Molecular Properties

• Compound Name: 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride
• PubChem CID: 158952485
• Molecular Formula: C93H118BrCl2N17O19S
• Molecular Weight: 1960.94 g/mol
• Exact Mass: 1957.71
• IUPAC Name: 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCC)C4)ncc2OC)c1.CCO.COCCBr.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc([N+](=O)[O-])cc2C1.Cl.O=S(=O)(O)O.O=[N+]([O-])c1ccc2c(c1)CNC2.c1ccc2c(c1)CNC2
• InChI: InChI=1S/C25H27N5O3.C14H12ClN3O3.C11H14N2O3.2C11H16N2O.C8H8N2O2.C8H9N.C3H7BrO.C2H6O.ClH.H2O4S/c1-4-11-30-15-17-9-10-20(12-18(17)16-30)28-25-26-14-22(32-3)24(29-25)33-21-8-6-7-19(13-21)27-23(31)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-16-5-4-12-7-9-2-3-11(13(14)15)6-10(9)8-12;2*1-14-5-4-13-7-9-2-3-11(12)6-10(9)8-13;11-10(12)8-2-1-6-4-9-5-7(6)3-8;1-2-4-8-6-9-5-7(8)3-1;1-5-3-2-4;1-2-3;;1-5(2,3)4/h5-10,12-14H,2,4,11,15-16H2,1,3H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);2-3,6H,4-5,7-8H2,1H3;2*2-3,6H,4-5,7-8,12H2,1H3;1-3,9H,4-5H2;1-4,9H,5-6H2;2-3H2,1H3;3H,2H2,1H3;1H;(H2,1,2,3,4)
• InChIKey: PIDUYKIHLGPGMO-UHFFFAOYSA-N
• XLogP: 15.23
• TPSA: 465.80 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 27
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1960.94
LogP ≤ 5	15.23
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride?

The IUPAC name of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride (CID 158952485) is 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride.

What is the SMILES notation for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride?

The canonical SMILES for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride is C=CC(=O)Nc1cccc(Oc2nc(Cl)ncc2OC)c1.C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc4c(c3)CN(CCC)C4)ncc2OC)c1.CCO.COCCBr.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc(N)cc2C1.COCCN1Cc2ccc([N+](=O)[O-])cc2C1.Cl.O=S(=O)(O)O.O=[N+]([O-])c1ccc2c(c1)CNC2.c1ccc2c(c1)CNC2.

What is the InChIKey of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride?

The InChIKey is PIDUYKIHLGPGMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O3.C14H12ClN3O3.C11H14N2O3.2C11H16N2O.C8H8N2O2.C8H9N.C3H7BrO.C2H6O.ClH.H2O4S/c1-4-11-30-15-17-9-10-20(12-18(17)16-30)28-25-26-14-22(32-3)24(29-25)33-21-8-6-7-19(13-21)27-23(31)5-2;1-3-12(19)17-9-5-4-6-10(7-9)21-13-11(20-2)8-16-14(15)18-13;1-16-5-4-12-7-9-2-3-11(13(14)15)6-10(9)8-12;2*1-14-5-4-13-7-9-2-3-11(12)6-10(9)8-13;11-10(12)8-2-1-6-4-9-5-7(6)3-8;1-2-4-8-6-9-5-7(8)3-1;1-5-3-2-4;1-2-3;;1-5(2,3)4/h5-10,12-14H,2,4,11,15-16H2,1,3H3,(H,27,31)(H,26,28,29);3-8H,1H2,2H3,(H,17,19);2-3,6H,4-5,7-8H2,1H3;2*2-3,6H,4-5,7-8,12H2,1H3;1-3,9H,4-5H2;1-4,9H,5-6H2;2-3H2,1H3;3H,2H2,1H3;1H;(H2,1,2,3,4).

What are the key properties of 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride?

1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride has a molecular weight of 1960.94 g/mol, XLogP of 15.23, 27 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-2-methoxyethane;N-[3-(2-chloro-5-methoxypyrimidin-4-yl)oxyphenyl]prop-2-enamide;2,3-dihydro-1H-isoindole;ethanol;bis(2-(2-methoxyethyl)-1,3-dihydroisoindol-5-amine);2-(2-methoxyethyl)-5-nitro-1,3-dihydroisoindole;N-[3-[5-methoxy-2-[(2-propyl-1,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]oxyphenyl]prop-2-enamide;5-nitro-2,3-dihydro-1H-isoindole;sulfuric acid;hydrochloride is sourced from PubChem (CID 158952485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).