tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate

C23H24Cl2N4O2 — CID 118010245

IUPACtert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccccc4Cl)cc23)CC1
InChIInChI=1S/C23H24Cl2N4O2/c1-23(2,3)31-22(30)29-10-8-28(9-11-29)21-17-12-16(15-6-4-5-7-18(15)24)19(25)13-20(17)26-14-27-21/h4-7,12-14H,8-11H2,1-3H3
InChIKeyBSZFRHPOZUDFLN-UHFFFAOYSA-N
MW459.38 g/mol
LogP5.66
Rot. Bonds2

About tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010245) has the molecular formula C23H24Cl2N4O2 and a molecular weight of 459.38 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010245
Molecular FormulaC23H24Cl2N4O2
Molecular Weight459.38 g/mol
Exact Mass458.13
IUPAC Nametert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccccc4Cl)cc23)CC1
InChIInChI=1S/C23H24Cl2N4O2/c1-23(2,3)31-22(30)29-10-8-28(9-11-29)21-17-12-16(15-6-4-5-7-18(15)24)19(25)13-20(17)26-14-27-21/h4-7,12-14H,8-11H2,1-3H3
InChIKeyBSZFRHPOZUDFLN-UHFFFAOYSA-N
XLogP5.66
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.38
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate (CID 118010245) is tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ncnc3cc(Cl)c(-c4ccccc4Cl)cc23)CC1.
What is the InChIKey of tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is BSZFRHPOZUDFLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24Cl2N4O2/c1-23(2,3)31-22(30)29-10-8-28(9-11-29)21-17-12-16(15-6-4-5-7-18(15)24)19(25)13-20(17)26-14-27-21/h4-7,12-14H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 459.38 g/mol, XLogP of 5.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-6-(2-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).