4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline

C32H35Cl3N6 — CID 87710560

IUPAC4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline
SMILESCC(c1ccc(Cl)cc1)(c1nc(Cl)c2c(C(C)(c3ccc(Cl)cc3)N3CCNCC3)cccc2n1)N1CCNCC1
InChIInChI=1S/C32H35Cl3N6/c1-31(40-18-14-36-15-19-40,22-6-10-24(33)11-7-22)26-4-3-5-27-28(26)29(35)39-30(38-27)32(2,41-20-16-37-17-21-41)23-8-12-25(34)13-9-23/h3-13,36-37H,14-21H2,1-2H3
InChIKeyAJSXVEDTTGRNCA-UHFFFAOYSA-N
MW610.03 g/mol
LogP5.93
Rot. Bonds6

About 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline

4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline (PubChem CID 87710560) has the molecular formula C32H35Cl3N6 and a molecular weight of 610.03 g/mol. Its IUPAC name is 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline.

Molecular Properties

Compound Name4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline
PubChem CID87710560
Molecular FormulaC32H35Cl3N6
Molecular Weight610.03 g/mol
Exact Mass608.20
IUPAC Name4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline
SMILESCC(c1ccc(Cl)cc1)(c1nc(Cl)c2c(C(C)(c3ccc(Cl)cc3)N3CCNCC3)cccc2n1)N1CCNCC1
InChIInChI=1S/C32H35Cl3N6/c1-31(40-18-14-36-15-19-40,22-6-10-24(33)11-7-22)26-4-3-5-27-28(26)29(35)39-30(38-27)32(2,41-20-16-37-17-21-41)23-8-12-25(34)13-9-23/h3-13,36-37H,14-21H2,1-2H3
InChIKeyAJSXVEDTTGRNCA-UHFFFAOYSA-N
XLogP5.93
TPSA56.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.03
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline?
The IUPAC name of 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline (CID 87710560) is 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline.
What is the SMILES notation for 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline?
The canonical SMILES for 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline is CC(c1ccc(Cl)cc1)(c1nc(Cl)c2c(C(C)(c3ccc(Cl)cc3)N3CCNCC3)cccc2n1)N1CCNCC1.
What is the InChIKey of 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline?
The InChIKey is AJSXVEDTTGRNCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35Cl3N6/c1-31(40-18-14-36-15-19-40,22-6-10-24(33)11-7-22)26-4-3-5-27-28(26)29(35)39-30(38-27)32(2,41-20-16-37-17-21-41)23-8-12-25(34)13-9-23/h3-13,36-37H,14-21H2,1-2H3.
What are the key properties of 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline?
4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline has a molecular weight of 610.03 g/mol, XLogP of 5.93, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2,5-bis[1-(4-chlorophenyl)-1-piperazin-1-ylethyl]quinazoline is sourced from PubChem (CID 87710560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).