N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide

C18H15BrN4O — CID 18176145

IUPACN-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIInChI=1S/C18H15BrN4O/c1-11(2)18(24)23-14-6-7-15-16(9-14)20-10-21-17(15)22-13-5-3-4-12(19)8-13/h3-10H,1H2,2H3,(H,23,24)(H,20,21,22)
InChIKeyYQPJECGPORJQCC-UHFFFAOYSA-N
MW383.25 g/mol
LogP4.65
Rot. Bonds4

About N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide

N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide (PubChem CID 18176145) has the molecular formula C18H15BrN4O and a molecular weight of 383.25 g/mol. Its IUPAC name is N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide
PubChem CID18176145
Molecular FormulaC18H15BrN4O
Molecular Weight383.25 g/mol
Exact Mass382.04
IUPAC NameN-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide
SMILESC=C(C)C(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1
InChIInChI=1S/C18H15BrN4O/c1-11(2)18(24)23-14-6-7-15-16(9-14)20-10-21-17(15)22-13-5-3-4-12(19)8-13/h3-10H,1H2,2H3,(H,23,24)(H,20,21,22)
InChIKeyYQPJECGPORJQCC-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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Related Compounds

N-[4-(3-bromoanilino)-7-methylquinazolin-6-yl]acetamide
CID 143862897
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-methoxybenzamide
CID 71761877
N-(3-bromophenyl)-6,7-dimethylquinazolin-4-amine;dihydrate
CID 169427940
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-(dimethylamino)butanamide
CID 44629538
N-[4-(3-bromoanilino)quinazolin-6-yl]-4-nitrobenzamide
CID 71761875
N-[3-[[4-(3-bromoanilino)-1,3,5-triazin-2-yl]amino]phenyl]acetamide
CID 23536377
N-(3-bromophenyl)-7-hydrazinylpyrido[4,3-d]pyrimidin-4-amine
CID 5328318
4-(3-methylanilino)quinazoline-7-carboxylic acid
CID 1414137
4-(3-bromoanilino)-6-methoxyquinazolin-7-ol
CID 135533250
4-(3-bromoanilino)-7-(111C)methoxyquinazolin-6-ol
CID 11142491
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(3-chlorophenyl)acetamide
CID 174705931

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide?
The IUPAC name of N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide (CID 18176145) is N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide?
The canonical SMILES for N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc2c(Nc3cccc(Br)c3)ncnc2c1.
What is the InChIKey of N-[4-(3-bromoanilino)quinazolin-7-yl]-2-methylprop-2-enamide?
The InChIKey is YQPJECGPORJQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrN4O/c1-11(2)18(24)23-14-6-7-15-16(9-14)20-10-21-17(15)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-7-yl]-2-methylprop-2-enamide?
N-[4-(3-bromoanilino)quinazolin-7-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-7-yl]-2-methylprop-2-enamide is sourced from PubChem (CID 18176145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).