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

C20H17Cl2N5O3 — CID 118010346

IUPAC2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESNC(=O)C1CN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)O
InChIInChI=1S/C20H17Cl2N5O3/c21-12-3-1-11(2-4-12)13-7-14-16(8-15(13)22)24-10-25-19(14)26-5-6-27(20(29)30)17(9-26)18(23)28/h1-4,7-8,10,17H,5-6,9H2,(H2,23,28)(H,29,30)
InChIKeyCLXWEJBHYPDNPO-UHFFFAOYSA-N
MW446.29 g/mol
LogP3.26
Rot. Bonds3

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

2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (PubChem CID 118010346) has the molecular formula C20H17Cl2N5O3 and a molecular weight of 446.29 g/mol. Its IUPAC name is 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
PubChem CID118010346
Molecular FormulaC20H17Cl2N5O3
Molecular Weight446.29 g/mol
Exact Mass445.07
IUPAC Name2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid
SMILESNC(=O)C1CN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)O
InChIInChI=1S/C20H17Cl2N5O3/c21-12-3-1-11(2-4-12)13-7-14-16(8-15(13)22)24-10-25-19(14)26-5-6-27(20(29)30)17(9-26)18(23)28/h1-4,7-8,10,17H,5-6,9H2,(H2,23,28)(H,29,30)
InChIKeyCLXWEJBHYPDNPO-UHFFFAOYSA-N
XLogP3.26
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.29
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-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 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The IUPAC name of 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid (CID 118010346) is 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is NC(=O)C1CN(c2ncnc3cc(Cl)c(-c4ccc(Cl)cc4)cc23)CCN1C(=O)O.
What is the InChIKey of 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
The InChIKey is CLXWEJBHYPDNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O3/c21-12-3-1-11(2-4-12)13-7-14-16(8-15(13)22)24-10-25-19(14)26-5-6-27(20(29)30)17(9-26)18(23)28/h1-4,7-8,10,17H,5-6,9H2,(H2,23,28)(H,29,30).
What are the key properties of 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid?
2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid has a molecular weight of 446.29 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carbamoyl-4-[7-chloro-6-(4-chlorophenyl)quinazolin-4-yl]piperazine-1-carboxylic acid is sourced from PubChem (CID 118010346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).