tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid

C61H73Cl4F3N12O10 — CID 162232971

About tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid

tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid (PubChem CID 162232971) has the molecular formula C61H73Cl4F3N12O10 and a molecular weight of 1333.13 g/mol. Its IUPAC name is tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
• PubChem CID: 162232971
• Molecular Formula: C61H73Cl4F3N12O10
• Molecular Weight: 1333.13 g/mol
• Exact Mass: 1330.43
• IUPAC Name: tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
• SMILES: C=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCN(c2cccc(-c3nc(Cl)nc4ccc(Cl)cc34)c2)CC1.Clc1ccc2nc(Cl)nc(-c3cccc(N4CCNCC4)c3)c2c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C29H34Cl2N6O4.C18H16Cl2N4.C12H22N2O4.C2HF3O2/c1-28(2,3)40-26(38)34-25(35-27(39)41-29(4,5)6)37-14-12-36(13-15-37)20-9-7-8-18(16-20)23-21-17-19(30)10-11-22(21)32-24(31)33-23;19-13-4-5-16-15(11-13)17(23-18(20)22-16)12-2-1-3-14(10-12)24-8-6-21-7-9-24;1-8(13-9(15)17-11(2,3)4)14-10(16)18-12(5,6)7;3-2(4,5)1(6)7/h7-11,16-17H,12-15H2,1-6H3,(H,34,35,38,39);1-5,10-11,21H,6-9H2;1H2,2-7H3,(H,13,15)(H,14,16);(H,6,7)
• InChIKey: DYCBIKMSEGEOII-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 264.26 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1333.13
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid (CID 162232971) is tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid is C=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCN(c2cccc(-c3nc(Cl)nc4ccc(Cl)cc34)c2)CC1.Clc1ccc2nc(Cl)nc(-c3cccc(N4CCNCC4)c3)c2c1.O=C(O)C(F)(F)F.

What is the InChIKey of tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?

The InChIKey is DYCBIKMSEGEOII-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34Cl2N6O4.C18H16Cl2N4.C12H22N2O4.C2HF3O2/c1-28(2,3)40-26(38)34-25(35-27(39)41-29(4,5)6)37-14-12-36(13-15-37)20-9-7-8-18(16-20)23-21-17-19(30)10-11-22(21)32-24(31)33-23;19-13-4-5-16-15(11-13)17(23-18(20)22-16)12-2-1-3-14(10-12)24-8-6-21-7-9-24;1-8(13-9(15)17-11(2,3)4)14-10(16)18-12(5,6)7;3-2(4,5)1(6)7/h7-11,16-17H,12-15H2,1-6H3,(H,34,35,38,39);1-5,10-11,21H,6-9H2;1H2,2-7H3,(H,13,15)(H,14,16);(H,6,7).

What are the key properties of tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?

tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid has a molecular weight of 1333.13 g/mol, XLogP of 13.69, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate;tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethenyl]carbamate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 162232971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).