tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid

C43H41Cl4F3N8O4 — CID 157408688

About tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid

tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid (PubChem CID 157408688) has the molecular formula C43H41Cl4F3N8O4 and a molecular weight of 932.66 g/mol. Its IUPAC name is tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
• PubChem CID: 157408688
• Molecular Formula: C43H41Cl4F3N8O4
• Molecular Weight: 932.66 g/mol
• Exact Mass: 930.20
• IUPAC Name: tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
• SMILES: CC(C)(C)OC(=O)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/C23H24Cl2N4O2.C18H16Cl2N4.C2HF3O2/c1-23(2,3)31-22(30)29-11-9-28(10-12-29)17-6-4-5-15(13-17)20-18-14-16(24)7-8-19(18)26-21(25)27-20;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;3-2(4,5)1(6)7/h4-8,13-14H,9-12H2,1-3H3;1-5,10-11,21H,6-9H2;(H,6,7)
• InChIKey: CITFKTLCDIQIPW-UHFFFAOYSA-N
• XLogP: 10.31
• TPSA: 136.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.66
LogP ≤ 5	10.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?

The IUPAC name of tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid (CID 157408688) is tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid.

What is the SMILES notation for tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?

The canonical SMILES for tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)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 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?

The InChIKey is CITFKTLCDIQIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2.C18H16Cl2N4.C2HF3O2/c1-23(2,3)31-22(30)29-11-9-28(10-12-29)17-6-4-5-15(13-17)20-18-14-16(24)7-8-19(18)26-21(25)27-20;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;3-2(4,5)1(6)7/h4-8,13-14H,9-12H2,1-3H3;1-5,10-11,21H,6-9H2;(H,6,7).

What are the key properties of tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?

tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid has a molecular weight of 932.66 g/mol, XLogP of 10.31, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[3-(2,6-dichloroquinazolin-4-yl)phenyl]piperazine-1-carboxylate;2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 157408688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).