methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide

C18H18Br2N2O2 — CID 11958742

IUPACmethyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide
SMILESBr.COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C18H17BrN2O2.BrH/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2;/h3-10,18H,11H2,1-2H3;1H
InChIKeyHRLIGYXWYFZIRX-UHFFFAOYSA-N
MW454.16 g/mol
LogP4.65
Rot. Bonds3

About methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide

methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide (PubChem CID 11958742) has the molecular formula C18H18Br2N2O2 and a molecular weight of 454.16 g/mol. Its IUPAC name is methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide.

Molecular Properties

Compound Namemethyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide
PubChem CID11958742
Molecular FormulaC18H18Br2N2O2
Molecular Weight454.16 g/mol
Exact Mass451.97
IUPAC Namemethyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide
SMILESBr.COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1
InChIInChI=1S/C18H17BrN2O2.BrH/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2;/h3-10,18H,11H2,1-2H3;1H
InChIKeyHRLIGYXWYFZIRX-UHFFFAOYSA-N
XLogP4.65
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.16
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide 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 methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide?
The IUPAC name of methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide (CID 11958742) is methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide.
What is the SMILES notation for methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide?
The canonical SMILES for methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide is Br.COC(=O)CN1C(C)=Nc2ccc(Br)cc2C1c1ccccc1.
What is the InChIKey of methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide?
The InChIKey is HRLIGYXWYFZIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrN2O2.BrH/c1-12-20-16-9-8-14(19)10-15(16)18(13-6-4-3-5-7-13)21(12)11-17(22)23-2;/h3-10,18H,11H2,1-2H3;1H.
What are the key properties of methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide?
methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide has a molecular weight of 454.16 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-bromo-2-methyl-4-phenyl-4H-quinazolin-3-yl)acetate;hydrobromide is sourced from PubChem (CID 11958742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).