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

C25H25Cl2N5O2 — CID 118018923

IUPACtert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C25H25Cl2N5O2/c1-15-29-22-12-21(27)19(16-5-7-17(26)8-6-16)11-20(22)23(30-15)31-9-10-32(18(13-28)14-31)24(33)34-25(2,3)4/h5-8,11-12,18H,9-10,14H2,1-4H3
InChIKeySKKPYGDPEIATFL-UHFFFAOYSA-N
MW498.41 g/mol
LogP5.86
Rot. Bonds2

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

tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate (PubChem CID 118018923) has the molecular formula C25H25Cl2N5O2 and a molecular weight of 498.41 g/mol. Its IUPAC name is tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate
PubChem CID118018923
Molecular FormulaC25H25Cl2N5O2
Molecular Weight498.41 g/mol
Exact Mass497.14
IUPAC Nametert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate
SMILESCc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1
InChIInChI=1S/C25H25Cl2N5O2/c1-15-29-22-12-21(27)19(16-5-7-17(26)8-6-16)11-20(22)23(30-15)31-9-10-32(18(13-28)14-31)24(33)34-25(2,3)4/h5-8,11-12,18H,9-10,14H2,1-4H3
InChIKeySKKPYGDPEIATFL-UHFFFAOYSA-N
XLogP5.86
TPSA82.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 55.86
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-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate (CID 118018923) is tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate is Cc1nc(N2CCN(C(=O)OC(C)(C)C)C(C#N)C2)c2cc(-c3ccc(Cl)cc3)c(Cl)cc2n1.
What is the InChIKey of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate?
The InChIKey is SKKPYGDPEIATFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N5O2/c1-15-29-22-12-21(27)19(16-5-7-17(26)8-6-16)11-20(22)23(30-15)31-9-10-32(18(13-28)14-31)24(33)34-25(2,3)4/h5-8,11-12,18H,9-10,14H2,1-4H3.
What are the key properties of tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate?
tert-butyl 4-[7-chloro-6-(4-chlorophenyl)-2-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate has a molecular weight of 498.41 g/mol, XLogP of 5.86, 2 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-methylquinazolin-4-yl]-2-cyanopiperazine-1-carboxylate is sourced from PubChem (CID 118018923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).