N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide

C18H13BrN4O — CID 2776

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
InChIKeyBTYYWOYVBXILOJ-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.10
Rot. Bonds3

About N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide

N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide (PubChem CID 2776) has the molecular formula C18H13BrN4O and a molecular weight of 381.23 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
PubChem CID2776
Molecular FormulaC18H13BrN4O
Molecular Weight381.23 g/mol
Exact Mass380.03
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide
SMILESCC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23)
InChIKeyBTYYWOYVBXILOJ-UHFFFAOYSA-N
XLogP4.10
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

CID 4708
CID 4708
CID 5328042
CID 5328042
CID 5328969
CID 5328969
CID 10401956
CID 10401956
CID 2426
CID 2426
CID 4706
CID 4706
CID 4709
CID 4709
CID 5328045
CID 5328045
CID 5328959
CID 5328959
CID 5328982
CID 5328982
CID 5329069
CID 5329069
CID 5329070
CID 5329070

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide (CID 2776) is N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide is CC#CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide?
The InChIKey is BTYYWOYVBXILOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O/c1-2-4-17(24)22-14-7-8-16-15(10-14)18(21-11-20-16)23-13-6-3-5-12(19)9-13/h3,5-11H,1H3,(H,22,24)(H,20,21,23).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide has a molecular weight of 381.23 g/mol, XLogP of 4.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]but-2-ynamide is sourced from PubChem (CID 2776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).