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

C18H13BrN4O2 — CID 5328968

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide
SMILESO=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H13BrN4O2/c19-12-3-1-4-13(9-12)23-18-15-10-14(22-17(25)5-2-8-24)6-7-16(15)20-11-21-18/h1,3-4,6-7,9-11,24H,8H2,(H,22,25)(H,20,21,23)
InChIKeyIHZHFIKEGVXLHF-UHFFFAOYSA-N
MW397.23 g/mol
LogP3.07
Rot. Bonds3

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

N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide (PubChem CID 5328968) has the molecular formula C18H13BrN4O2 and a molecular weight of 397.23 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide
PubChem CID5328968
Molecular FormulaC18H13BrN4O2
Molecular Weight397.23 g/mol
Exact Mass396.02
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide
SMILESO=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H13BrN4O2/c19-12-3-1-4-13(9-12)23-18-15-10-14(22-17(25)5-2-8-24)6-7-16(15)20-11-21-18/h1,3-4,6-7,9-11,24H,8H2,(H,22,25)(H,20,21,23)
InChIKeyIHZHFIKEGVXLHF-UHFFFAOYSA-N
XLogP3.07
TPSA87.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.23
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide (CID 5328968) is N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide is O=C(C#CCO)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide?
The InChIKey is IHZHFIKEGVXLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrN4O2/c19-12-3-1-4-13(9-12)23-18-15-10-14(22-17(25)5-2-8-24)6-7-16(15)20-11-21-18/h1,3-4,6-7,9-11,24H,8H2,(H,22,25)(H,20,21,23).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide has a molecular weight of 397.23 g/mol, XLogP of 3.07, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromoanilino)quinazolin-6-yl]-4-hydroxybut-2-ynamide is sourced from PubChem (CID 5328968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).