bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid

C101H132BrClN16O12S — CID 159296598

About bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid

bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid (PubChem CID 159296598) has the molecular formula C101H132BrClN16O12S and a molecular weight of 1909.69 g/mol. Its IUPAC name is bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
• PubChem CID: 159296598
• Molecular Formula: C101H132BrClN16O12S
• Molecular Weight: 1909.69 g/mol
• Exact Mass: 1906.88
• IUPAC Name: bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid
• SMILES: Brc1ccccc1.CC(C)(C)OC(=O)NC1CCN(c2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cnc(CC2CCN(c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.NC1CCN(c2ccccc2)CC1.O=C(O)c1cnc(CC2CCN(c3ccccc3)CC2)nc1
• InChI: InChI=1S/C19H23N3O2.C17H19N3O2.C16H24N2O2.C15H18N2O2S.C11H16N2.C10H20N2O2.C7H7ClN2O2.C6H5Br/c1-2-24-19(23)16-13-20-18(21-14-16)12-15-8-10-22(11-9-15)17-6-4-3-5-7-17;21-17(22)14-11-18-16(19-12-14)10-13-6-8-20(9-7-13)15-4-2-1-3-5-15;1-16(2,3)20-15(19)17-13-9-11-18(12-10-13)14-7-5-4-6-8-14;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;12-10-6-8-13(9-7-10)11-4-2-1-3-5-11;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-2-12-6(11)5-3-9-7(8)10-4-5;7-6-4-2-1-3-5-6/h3-7,13-15H,2,8-12H2,1H3;1-5,11-13H,6-10H2,(H,21,22);4-8,13H,9-12H2,1-3H3,(H,17,19);4-9H,16H2,1-3H3,(H,17,18);1-5,10H,6-9,12H2;8,11H,4-7H2,1-3H3,(H,12,13);3-4H,2H2,1H3;1-5H
• InChIKey: LAUMJARQTDDZKH-UHFFFAOYSA-N
• XLogP: 19.90
• TPSA: 359.26 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 17
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1909.69
LogP ≤ 5	19.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid?

The IUPAC name of bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid (CID 159296598) is bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid.

What is the SMILES notation for bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid?

The canonical SMILES for bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid is Brc1ccccc1.CC(C)(C)OC(=O)NC1CCN(c2ccccc2)CC1.CC(C)(C)OC(=O)NC1CCNCC1.CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1N.CCOC(=O)c1cnc(CC2CCN(c3ccccc3)CC2)nc1.CCOC(=O)c1cnc(Cl)nc1.NC1CCN(c2ccccc2)CC1.O=C(O)c1cnc(CC2CCN(c3ccccc3)CC2)nc1.

What is the InChIKey of bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid?

The InChIKey is LAUMJARQTDDZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O2.C17H19N3O2.C16H24N2O2.C15H18N2O2S.C11H16N2.C10H20N2O2.C7H7ClN2O2.C6H5Br/c1-2-24-19(23)16-13-20-18(21-14-16)12-15-8-10-22(11-9-15)17-6-4-3-5-7-17;21-17(22)14-11-18-16(19-12-14)10-13-6-8-20(9-7-13)15-4-2-1-3-5-15;1-16(2,3)20-15(19)17-13-9-11-18(12-10-13)14-7-5-4-6-8-14;1-15(2,3)19-14(18)17-12-7-6-10(9-11(12)16)13-5-4-8-20-13;12-10-6-8-13(9-7-10)11-4-2-1-3-5-11;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-2-12-6(11)5-3-9-7(8)10-4-5;7-6-4-2-1-3-5-6/h3-7,13-15H,2,8-12H2,1H3;1-5,11-13H,6-10H2,(H,21,22);4-8,13H,9-12H2,1-3H3,(H,17,19);4-9H,16H2,1-3H3,(H,17,18);1-5,10H,6-9,12H2;8,11H,4-7H2,1-3H3,(H,12,13);3-4H,2H2,1H3;1-5H.

What are the key properties of bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid?

bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid has a molecular weight of 1909.69 g/mol, XLogP of 19.90, 17 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bromobenzene;tert-butyl N-(2-amino-4-thiophen-2-ylphenyl)carbamate;tert-butyl N-(1-phenylpiperidin-4-yl)carbamate;tert-butyl N-piperidin-4-ylcarbamate;ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylate;1-phenylpiperidin-4-amine;2-[(1-phenylpiperidin-4-yl)methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 159296598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).