7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride

C81H127Br2Cl2F3N14O14S5 — CID 163759973

About 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride

7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride (PubChem CID 163759973) has the molecular formula C81H127Br2Cl2F3N14O14S5 and a molecular weight of 1969.03 g/mol. Its IUPAC name is 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride.

Molecular Properties

• Compound Name: 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride
• PubChem CID: 163759973
• Molecular Formula: C81H127Br2Cl2F3N14O14S5
• Molecular Weight: 1969.03 g/mol
• Exact Mass: 1964.60
• IUPAC Name: 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride
• SMILES: CC(C)(C)OC(=O)N1CCCCC1CCS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCCC1CN.CCN(CC)CC.CS(=O)(=O)CCC1CCCCN1.CS(=O)(=O)CCC1CCCCN1c1ncnc2cc(Br)c(F)cc12.CS(C)(=O)=O.Cl.Fc1cc2c(Cl)ncnc2cc1Br.[C-]#[N+]c1cc2ncnc(N3CCCCC3CCS(C)(=O)=O)c2cc1F
• InChI: InChI=1S/C17H19FN4O2S.C16H19BrFN3O2S.C13H25NO4S.C11H22N2O2.C8H3BrClFN2.C8H17NO2S.C6H15N.C2H6O2S.ClH/c1-19-16-10-15-13(9-14(16)18)17(21-11-20-15)22-7-4-3-5-12(22)6-8-25(2,23)24;1-24(22,23)7-5-11-4-2-3-6-21(11)16-12-8-14(18)13(17)9-15(12)19-10-20-16;1-13(2,3)18-12(15)14-9-6-5-7-11(14)8-10-19(4,16)17;1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12;9-5-2-7-4(1-6(5)11)8(10)13-3-12-7;1-12(10,11)7-5-8-4-2-3-6-9-8;1-4-7(5-2)6-3;1-5(2,3)4;/h9-12H,3-8H2,2H3;8-11H,2-7H2,1H3;11H,5-10H2,1-4H3;9H,4-8,12H2,1-3H3;1-3H;8-9H,2-7H2,1H3;4-6H2,1-3H3;1-2H3;1H
• InChIKey: MGLJZOFFLITEBX-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 359.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 18
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1969.03
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride?

The IUPAC name of 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride (CID 163759973) is 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride.

What is the SMILES notation for 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride?

The canonical SMILES for 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride is CC(C)(C)OC(=O)N1CCCCC1CCS(C)(=O)=O.CC(C)(C)OC(=O)N1CCCCC1CN.CCN(CC)CC.CS(=O)(=O)CCC1CCCCN1.CS(=O)(=O)CCC1CCCCN1c1ncnc2cc(Br)c(F)cc12.CS(C)(=O)=O.Cl.Fc1cc2c(Cl)ncnc2cc1Br.[C-]#[N+]c1cc2ncnc(N3CCCCC3CCS(C)(=O)=O)c2cc1F.

What is the InChIKey of 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride?

The InChIKey is MGLJZOFFLITEBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2S.C16H19BrFN3O2S.C13H25NO4S.C11H22N2O2.C8H3BrClFN2.C8H17NO2S.C6H15N.C2H6O2S.ClH/c1-19-16-10-15-13(9-14(16)18)17(21-11-20-15)22-7-4-3-5-12(22)6-8-25(2,23)24;1-24(22,23)7-5-11-4-2-3-6-21(11)16-12-8-14(18)13(17)9-15(12)19-10-20-16;1-13(2,3)18-12(15)14-9-6-5-7-11(14)8-10-19(4,16)17;1-11(2,3)15-10(14)13-7-5-4-6-9(13)8-12;9-5-2-7-4(1-6(5)11)8(10)13-3-12-7;1-12(10,11)7-5-8-4-2-3-6-9-8;1-4-7(5-2)6-3;1-5(2,3)4;/h9-12H,3-8H2,2H3;8-11H,2-7H2,1H3;11H,5-10H2,1-4H3;9H,4-8,12H2,1-3H3;1-3H;8-9H,2-7H2,1H3;4-6H2,1-3H3;1-2H3;1H.

What are the key properties of 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride?

7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride has a molecular weight of 1969.03 g/mol, XLogP of 15.56, 18 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-4-chloro-6-fluoroquinazoline;7-bromo-6-fluoro-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-(2-methylsulfonylethyl)piperidine-1-carboxylate;N,N-diethylethanamine;6-fluoro-7-isocyano-4-[2-(2-methylsulfonylethyl)piperidin-1-yl]quinazoline;2-(2-methylsulfonylethyl)piperidine;methylsulfonylmethane;hydrochloride is sourced from PubChem (CID 163759973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).