2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid

C20H17Cl2F3N4O2 — CID 87408786

IUPAC2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
SMILESClc1ccc2nc(Cl)nc(-c3cccc(N4CCNCC4)c3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16Cl2N4.C2HF3O2/c19-13-4-5-16-15(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/h1-5,10-11,21H,6-9H2;(H,6,7)
InChIKeyZBUPRVZLCSOTJJ-UHFFFAOYSA-N
MW473.28 g/mol
LogP4.65
Rot. Bonds2

About 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid

2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid (PubChem CID 87408786) has the molecular formula C20H17Cl2F3N4O2 and a molecular weight of 473.28 g/mol. Its IUPAC name is 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
PubChem CID87408786
Molecular FormulaC20H17Cl2F3N4O2
Molecular Weight473.28 g/mol
Exact Mass472.07
IUPAC Name2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid
SMILESClc1ccc2nc(Cl)nc(-c3cccc(N4CCNCC4)c3)c2c1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H16Cl2N4.C2HF3O2/c19-13-4-5-16-15(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/h1-5,10-11,21H,6-9H2;(H,6,7)
InChIKeyZBUPRVZLCSOTJJ-UHFFFAOYSA-N
XLogP4.65
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.28
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?
The IUPAC name of 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid (CID 87408786) is 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid is Clc1ccc2nc(Cl)nc(-c3cccc(N4CCNCC4)c3)c2c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?
The InChIKey is ZBUPRVZLCSOTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N4.C2HF3O2/c19-13-4-5-16-15(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/h1-5,10-11,21H,6-9H2;(H,6,7).
What are the key properties of 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid?
2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid has a molecular weight of 473.28 g/mol, XLogP of 4.65, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-4-(3-piperazin-1-ylphenyl)quinazoline;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 87408786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).