N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide

C18H13BrN4O — CID 5329076

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide
SMILESC=C=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/h3-11H,1H2,(H,22,24)(H,20,21,23)
InChIKeyAWZOTLBLGSFFML-UHFFFAOYSA-N
MW381.23 g/mol
LogP4.42
Rot. Bonds4

About N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide

N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide (PubChem CID 5329076) 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]buta-2,3-dienamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide
PubChem CID5329076
Molecular FormulaC18H13BrN4O
Molecular Weight381.23 g/mol
Exact Mass380.03
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide
SMILESC=C=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/h3-11H,1H2,(H,22,24)(H,20,21,23)
InChIKeyAWZOTLBLGSFFML-UHFFFAOYSA-N
XLogP4.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide (CID 5329076) is N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide is C=C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide?
The InChIKey is AWZOTLBLGSFFML-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/h3-11H,1H2,(H,22,24)(H,20,21,23).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]buta-2,3-dienamide has a molecular weight of 381.23 g/mol, XLogP of 4.42, 4 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]buta-2,3-dienamide is sourced from PubChem (CID 5329076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).