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

C25H27Cl2N5O3 — CID 118010239

IUPACtert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)C(C(N)=O)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C25H27Cl2N5O3/c1-14-29-20-12-19(27)17(15-5-7-16(26)8-6-15)11-18(20)23(30-14)31-9-10-32(21(13-31)22(28)33)24(34)35-25(2,3)4/h5-8,11-12,21H,9-10,13H2,1-4H3,(H2,28,33)
InChIKeyHVAJVOPBCVSHLX-UHFFFAOYSA-N
MW516.43 g/mol
LogP4.82
Rot. Bonds3

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

tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate (PubChem CID 118010239) has the molecular formula C25H27Cl2N5O3 and a molecular weight of 516.43 g/mol. Its IUPAC name is tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate
PubChem CID118010239
Molecular FormulaC25H27Cl2N5O3
Molecular Weight516.43 g/mol
Exact Mass515.15
IUPAC Nametert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)C(C(N)=O)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C25H27Cl2N5O3/c1-14-29-20-12-19(27)17(15-5-7-16(26)8-6-15)11-18(20)23(30-14)31-9-10-32(21(13-31)22(28)33)24(34)35-25(2,3)4/h5-8,11-12,21H,9-10,13H2,1-4H3,(H2,28,33)
InChIKeyHVAJVOPBCVSHLX-UHFFFAOYSA-N
XLogP4.82
TPSA101.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.43
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate 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 tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate (CID 118010239) is tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C(N)=O)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.
What is the InChIKey of tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate?
The InChIKey is HVAJVOPBCVSHLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27Cl2N5O3/c1-14-29-20-12-19(27)17(15-5-7-16(26)8-6-15)11-18(20)23(30-14)31-9-10-32(21(13-31)22(28)33)24(34)35-25(2,3)4/h5-8,11-12,21H,9-10,13H2,1-4H3,(H2,28,33).
What are the key properties of tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate?
tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate has a molecular weight of 516.43 g/mol, XLogP of 4.82, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118010239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).