tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate

C20H25BrN4O4 — CID 31122265

IUPACtert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C20H25BrN4O4/c1-20(2,3)29-19(28)24-10-8-23(9-11-24)17(26)6-7-25-13-22-16-5-4-14(21)12-15(16)18(25)27/h4-5,12-13H,6-11H2,1-3H3
InChIKeyOJVXFSRKJPPPKN-UHFFFAOYSA-N
MW465.35 g/mol
LogP2.63
Rot. Bonds3

About tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate

tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate (PubChem CID 31122265) has the molecular formula C20H25BrN4O4 and a molecular weight of 465.35 g/mol. Its IUPAC name is tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
PubChem CID31122265
Molecular FormulaC20H25BrN4O4
Molecular Weight465.35 g/mol
Exact Mass464.11
IUPAC Nametert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1
InChIInChI=1S/C20H25BrN4O4/c1-20(2,3)29-19(28)24-10-8-23(9-11-24)17(26)6-7-25-13-22-16-5-4-14(21)12-15(16)18(25)27/h4-5,12-13H,6-11H2,1-3H3
InChIKeyOJVXFSRKJPPPKN-UHFFFAOYSA-N
XLogP2.63
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]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 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate (CID 31122265) is tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)CCn2cnc3ccc(Br)cc3c2=O)CC1.
What is the InChIKey of tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate?
The InChIKey is OJVXFSRKJPPPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN4O4/c1-20(2,3)29-19(28)24-10-8-23(9-11-24)17(26)6-7-25-13-22-16-5-4-14(21)12-15(16)18(25)27/h4-5,12-13H,6-11H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate has a molecular weight of 465.35 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(6-bromo-4-oxoquinazolin-3-yl)propanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 31122265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).