N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide

C18H14BrN3O — CID 44564165

IUPACN-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H14BrN3O/c1-2-18(23)22-14-6-7-16-15(10-14)17(21-11-20-16)9-12-4-3-5-13(19)8-12/h2-8,10-11H,1,9H2,(H,22,23)
InChIKeySDYMUBCTDLOTEF-UHFFFAOYSA-N
MW368.23 g/mol
LogP4.11
Rot. Bonds4

About N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide

N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide (PubChem CID 44564165) has the molecular formula C18H14BrN3O and a molecular weight of 368.23 g/mol. Its IUPAC name is N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide
PubChem CID44564165
Molecular FormulaC18H14BrN3O
Molecular Weight368.23 g/mol
Exact Mass367.03
IUPAC NameN-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Cc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H14BrN3O/c1-2-18(23)22-14-6-7-16-15(10-14)17(21-11-20-16)9-12-4-3-5-13(19)8-12/h2-8,10-11H,1,9H2,(H,22,23)
InChIKeySDYMUBCTDLOTEF-UHFFFAOYSA-N
XLogP4.11
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide 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 N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide (CID 44564165) is N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Cc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
The InChIKey is SDYMUBCTDLOTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrN3O/c1-2-18(23)22-14-6-7-16-15(10-14)17(21-11-20-16)9-12-4-3-5-13(19)8-12/h2-8,10-11H,1,9H2,(H,22,23).
What are the key properties of N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide?
N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide has a molecular weight of 368.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-bromophenyl)methyl]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 44564165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).