4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid

C20H15Cl2N5O2 — CID 118009454

IUPAC4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid
SMILESN#CC1CN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)O
InChIInChI=1S/C20H15Cl2N5O2/c21-13-3-1-12(2-4-13)15-7-16-18(8-17(15)22)24-11-25-19(16)26-5-6-27(20(28)29)14(9-23)10-26/h1-4,7-8,11,14H,5-6,10H2,(H,28,29)
InChIKeyGUPHMNDWJWYVLO-UHFFFAOYSA-N
MW428.28 g/mol
LogP4.30
Rot. Bonds2

About 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid

4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid (PubChem CID 118009454) has the molecular formula C20H15Cl2N5O2 and a molecular weight of 428.28 g/mol. Its IUPAC name is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid
PubChem CID118009454
Molecular FormulaC20H15Cl2N5O2
Molecular Weight428.28 g/mol
Exact Mass427.06
IUPAC Name4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid
SMILESN#CC1CN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)O
InChIInChI=1S/C20H15Cl2N5O2/c21-13-3-1-12(2-4-13)15-7-16-18(8-17(15)22)24-11-25-19(16)26-5-6-27(20(28)29)14(9-23)10-26/h1-4,7-8,11,14H,5-6,10H2,(H,28,29)
InChIKeyGUPHMNDWJWYVLO-UHFFFAOYSA-N
XLogP4.30
TPSA93.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.28
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid 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 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid?
The IUPAC name of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid (CID 118009454) is 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid.
What is the SMILES notation for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid?
The canonical SMILES for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid is N#CC1CN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)O.
What is the InChIKey of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid?
The InChIKey is GUPHMNDWJWYVLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15Cl2N5O2/c21-13-3-1-12(2-4-13)15-7-16-18(8-17(15)22)24-11-25-19(16)26-5-6-27(20(28)29)14(9-23)10-26/h1-4,7-8,11,14H,5-6,10H2,(H,28,29).
What are the key properties of 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid?
4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid has a molecular weight of 428.28 g/mol, XLogP of 4.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]-2-cyanopiperazine-1-carboxylic acid is sourced from PubChem (CID 118009454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).