N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide

C18H15BrN4O — CID 5328981

IUPACN-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H15BrN4O/c1-11(2)18(24)23-14-6-7-16-15(9-14)17(21-10-20-16)22-13-5-3-4-12(19)8-13/h3-10H,1H2,2H3,(H,23,24)(H,20,21,22)
InChIKeyYBGIIBLAQDXGRC-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.65
Rot. Bonds4

About N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide

N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide (PubChem CID 5328981) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide
PubChem CID5328981
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC NameN-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
InChIInChI=1S/C18H15BrN4O/c1-11(2)18(24)23-14-6-7-16-15(9-14)17(21-10-20-16)22-13-5-3-4-12(19)8-13/h3-10H,1H2,2H3,(H,23,24)(H,20,21,22)
InChIKeyYBGIIBLAQDXGRC-UHFFFAOYSA-N
XLogP4.65
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.25
LogP ≤ 54.65
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]-2-methylprop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide (CID 5328981) is N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc2ncnc(Nc3cccc(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide?
The InChIKey is YBGIIBLAQDXGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-11(2)18(24)23-14-6-7-16-15(9-14)17(21-10-20-16)22-13-5-3-4-12(19)8-13/h3-10H,1H2,2H3,(H,23,24)(H,20,21,22).
What are the key properties of N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide?
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-methylprop-2-enamide has a molecular weight of 383.25 g/mol, XLogP of 4.65, 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]-2-methylprop-2-enamide is sourced from PubChem (CID 5328981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).