tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride

C125H171Cl9F3N30O23PS3 — CID 165094512

About tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride

tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride (PubChem CID 165094512) has the molecular formula C125H171Cl9F3N30O23PS3 and a molecular weight of 2965.18 g/mol. Its IUPAC name is tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride.

Molecular Properties

• Compound Name: tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride
• PubChem CID: 165094512
• Molecular Formula: C125H171Cl9F3N30O23PS3
• Molecular Weight: 2965.18 g/mol
• Exact Mass: 2958.92
• IUPAC Name: tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride
• SMILES: CC(C)(C)OC(=O)NCCC1CNC1.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.COC(=O)c1cc(C)c(C)cc1N.Cc1cc2[nH]c(=O)[nH]c(=O)c2cc1C.Cc1cc2[nH]c(=O)nc(N3CC(CCNS(N)(=O)=O)C3)c2cc1C.Cc1cc2nc(Cl)nc(Cl)c2cc1C.Cc1cc2nc(Cl)nc(N3CC(CCN)C3)c2cc1C.Cc1cc2nc(Cl)nc(N3CC(CCNC(=O)OC(C)(C)C)C3)c2cc1C.Cc1cc2nc(Cl)nc(N3CC(CCNS(=O)(=O)NC(=O)OC(C)(C)C)C3)c2cc1C.Cl.NC(N)=O.O=C(O)C(F)(F)F.O=P(Cl)(Cl)Cl
• InChI: InChI=1S/C20H28ClN5O4S.C20H27ClN4O2.C15H19ClN4.C15H21N5O3S.C12H19N3O4S.C10H8Cl2N2.C10H10N2O2.C10H20N2O2.C10H13NO2.C2HF3O2.CH4N2O.Cl3OP.ClH/c1-12-8-15-16(9-13(12)2)23-18(21)24-17(15)26-10-14(11-26)6-7-22-31(28,29)25-19(27)30-20(3,4)5;1-12-8-15-16(9-13(12)2)23-18(21)24-17(15)25-10-14(11-25)6-7-22-19(26)27-20(3,4)5;1-9-5-12-13(6-10(9)2)18-15(16)19-14(12)20-7-11(8-20)3-4-17;1-9-5-12-13(6-10(9)2)18-15(21)19-14(12)20-7-11(8-20)3-4-17-24(16,22)23;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-5-3-7-8(4-6(5)2)13-10(12)14-9(7)11;1-5-3-7-8(4-6(5)2)11-10(14)12-9(7)13;1-10(2,3)14-9(13)12-5-4-8-6-11-7-8;1-6-4-8(10(12)13-3)9(11)5-7(6)2;3-2(4,5)1(6)7;2-1(3)4;1-5(2,3)4;/h8-9,14,22H,6-7,10-11H2,1-5H3,(H,25,27);8-9,14H,6-7,10-11H2,1-5H3,(H,22,26);5-6,11H,3-4,7-8,17H2,1-2H3;5-6,11,17H,3-4,7-8H2,1-2H3,(H2,16,22,23)(H,18,19,21);6-9H,1-5H3;3-4H,1-2H3;3-4H,1-2H3,(H2,11,12,13,14);8,11H,4-7H2,1-3H3,(H,12,13);4-5H,11H2,1-3H3;(H,6,7);(H4,2,3,4);;1H
• InChIKey: ZBDPJHYRTZVVGX-UHFFFAOYSA-N
• XLogP: 19.91
• TPSA: 760.66 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2965.18
LogP ≤ 5	19.91
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride?

The IUPAC name of tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride (CID 165094512) is tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride.

What is the SMILES notation for tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride?

The canonical SMILES for tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride is CC(C)(C)OC(=O)NCCC1CNC1.CN(C)c1cc[n+](S(=O)(=O)N=C([O-])OC(C)(C)C)cc1.COC(=O)c1cc(C)c(C)cc1N.Cc1cc2[nH]c(=O)[nH]c(=O)c2cc1C.Cc1cc2[nH]c(=O)nc(N3CC(CCNS(N)(=O)=O)C3)c2cc1C.Cc1cc2nc(Cl)nc(Cl)c2cc1C.Cc1cc2nc(Cl)nc(N3CC(CCN)C3)c2cc1C.Cc1cc2nc(Cl)nc(N3CC(CCNC(=O)OC(C)(C)C)C3)c2cc1C.Cc1cc2nc(Cl)nc(N3CC(CCNS(=O)(=O)NC(=O)OC(C)(C)C)C3)c2cc1C.Cl.NC(N)=O.O=C(O)C(F)(F)F.O=P(Cl)(Cl)Cl.

What is the InChIKey of tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride?

The InChIKey is ZBDPJHYRTZVVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O4S.C20H27ClN4O2.C15H19ClN4.C15H21N5O3S.C12H19N3O4S.C10H8Cl2N2.C10H10N2O2.C10H20N2O2.C10H13NO2.C2HF3O2.CH4N2O.Cl3OP.ClH/c1-12-8-15-16(9-13(12)2)23-18(21)24-17(15)26-10-14(11-26)6-7-22-31(28,29)25-19(27)30-20(3,4)5;1-12-8-15-16(9-13(12)2)23-18(21)24-17(15)25-10-14(11-25)6-7-22-19(26)27-20(3,4)5;1-9-5-12-13(6-10(9)2)18-15(16)19-14(12)20-7-11(8-20)3-4-17;1-9-5-12-13(6-10(9)2)18-15(21)19-14(12)20-7-11(8-20)3-4-17-24(16,22)23;1-12(2,3)19-11(16)13-20(17,18)15-8-6-10(7-9-15)14(4)5;1-5-3-7-8(4-6(5)2)13-10(12)14-9(7)11;1-5-3-7-8(4-6(5)2)11-10(14)12-9(7)13;1-10(2,3)14-9(13)12-5-4-8-6-11-7-8;1-6-4-8(10(12)13-3)9(11)5-7(6)2;3-2(4,5)1(6)7;2-1(3)4;1-5(2,3)4;/h8-9,14,22H,6-7,10-11H2,1-5H3,(H,25,27);8-9,14H,6-7,10-11H2,1-5H3,(H,22,26);5-6,11H,3-4,7-8,17H2,1-2H3;5-6,11,17H,3-4,7-8H2,1-2H3,(H2,16,22,23)(H,18,19,21);6-9H,1-5H3;3-4H,1-2H3;3-4H,1-2H3,(H2,11,12,13,14);8,11H,4-7H2,1-3H3,(H,12,13);4-5H,11H2,1-3H3;(H,6,7);(H4,2,3,4);;1H.

What are the key properties of tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride?

tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride has a molecular weight of 2965.18 g/mol, XLogP of 19.91, 25 rotatable bonds, 15 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-(azetidin-3-yl)ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethyl]carbamate;tert-butyl N-[2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethylsulfamoyl]carbamate;2-[1-(2-chloro-6,7-dimethylquinazolin-4-yl)azetidin-3-yl]ethanamine;2,4-dichloro-6,7-dimethylquinazoline;N-[4-(dimethylamino)pyridin-1-ium-1-yl]sulfonyl-1-[(2-methylpropan-2-yl)oxy]methanimidate;6,7-dimethyl-2-oxo-4-[3-[2-(sulfamoylamino)ethyl]azetidin-1-yl]-1H-quinazoline;6,7-dimethyl-1H-quinazoline-2,4-dione;methyl 2-amino-4,5-dimethylbenzoate;phosphoryl trichloride;2,2,2-trifluoroacetic acid;urea;hydrochloride is sourced from PubChem (CID 165094512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).