4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide

C21H26BrN5O3 — CID 55718407

IUPAC4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C21H26BrN5O3/c22-15-6-7-18-17(12-15)20(29)27(14-23-18)13-19(28)25-8-10-26(11-9-25)21(30)24-16-4-2-1-3-5-16/h6-7,12,14,16H,1-5,8-11,13H2,(H,24,30)
InChIKeyLBIKQJMLRLLNNM-UHFFFAOYSA-N
MW476.38 g/mol
LogP2.35
Rot. Bonds3

About 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide

4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide (PubChem CID 55718407) has the molecular formula C21H26BrN5O3 and a molecular weight of 476.38 g/mol. Its IUPAC name is 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
PubChem CID55718407
Molecular FormulaC21H26BrN5O3
Molecular Weight476.38 g/mol
Exact Mass475.12
IUPAC Name4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide
SMILESO=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCN(C(=O)NC2CCCCC2)CC1
InChIInChI=1S/C21H26BrN5O3/c22-15-6-7-18-17(12-15)20(29)27(14-23-18)13-19(28)25-8-10-26(11-9-25)21(30)24-16-4-2-1-3-5-16/h6-7,12,14,16H,1-5,8-11,13H2,(H,24,30)
InChIKeyLBIKQJMLRLLNNM-UHFFFAOYSA-N
XLogP2.35
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.38
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide 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-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide (CID 55718407) is 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide is O=C(Cn1cnc2ccc(Br)cc2c1=O)N1CCN(C(=O)NC2CCCCC2)CC1.
What is the InChIKey of 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide?
The InChIKey is LBIKQJMLRLLNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN5O3/c22-15-6-7-18-17(12-15)20(29)27(14-23-18)13-19(28)25-8-10-26(11-9-25)21(30)24-16-4-2-1-3-5-16/h6-7,12,14,16H,1-5,8-11,13H2,(H,24,30).
What are the key properties of 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide?
4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide has a molecular weight of 476.38 g/mol, XLogP of 2.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(6-bromo-4-oxoquinazolin-3-yl)acetyl]-N-cyclohexylpiperazine-1-carboxamide is sourced from PubChem (CID 55718407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).