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

C24H26Cl2N4O3 — CID 118010509

IUPACtert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C24H26Cl2N4O3/c1-24(2,3)33-23(31)30-11-9-29(10-12-30)21-18-13-17(15-5-7-16(25)8-6-15)19(26)14-20(18)27-22(28-21)32-4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyMVCIAFQFKQZJLP-UHFFFAOYSA-N
MW489.40 g/mol
LogP5.67
Rot. Bonds3

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

tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010509) has the molecular formula C24H26Cl2N4O3 and a molecular weight of 489.40 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010509
Molecular FormulaC24H26Cl2N4O3
Molecular Weight489.40 g/mol
Exact Mass488.14
IUPAC Nametert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate
SMILESCOc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C24H26Cl2N4O3/c1-24(2,3)33-23(31)30-11-9-29(10-12-30)21-18-13-17(15-5-7-16(25)8-6-15)19(26)14-20(18)27-22(28-21)32-4/h5-8,13-14H,9-12H2,1-4H3
InChIKeyMVCIAFQFKQZJLP-UHFFFAOYSA-N
XLogP5.67
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.40
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate (CID 118010509) is tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate is COc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.
What is the InChIKey of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is MVCIAFQFKQZJLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N4O3/c1-24(2,3)33-23(31)30-11-9-29(10-12-30)21-18-13-17(15-5-7-16(25)8-6-15)19(26)14-20(18)27-22(28-21)32-4/h5-8,13-14H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 489.40 g/mol, XLogP of 5.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methoxyquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).