(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide

C13H14BrN5O — CID 87696790

IUPAC(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide
SMILESCNC/C=C/C(=O)Nc1ccc2ncnc(NBr)c2c1
InChIInChI=1S/C13H14BrN5O/c1-15-6-2-3-12(20)18-9-4-5-11-10(7-9)13(19-14)17-8-16-11/h2-5,7-8,15H,6H2,1H3,(H,18,20)(H,16,17,19)/b3-2+
InChIKeyDYEDOORUXWOWLO-NSCUHMNNSA-N
MW336.19 g/mol
LogP2.07
Rot. Bonds5

About (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide

(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide (PubChem CID 87696790) has the molecular formula C13H14BrN5O and a molecular weight of 336.19 g/mol. Its IUPAC name is (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide
PubChem CID87696790
Molecular FormulaC13H14BrN5O
Molecular Weight336.19 g/mol
Exact Mass335.04
IUPAC Name(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide
SMILESCNC/C=C/C(=O)Nc1ccc2ncnc(NBr)c2c1
InChIInChI=1S/C13H14BrN5O/c1-15-6-2-3-12(20)18-9-4-5-11-10(7-9)13(19-14)17-8-16-11/h2-5,7-8,15H,6H2,1H3,(H,18,20)(H,16,17,19)/b3-2+
InChIKeyDYEDOORUXWOWLO-NSCUHMNNSA-N
XLogP2.07
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(dimethylamino)but-2-enamide
CID 68564223
(E)-4-bromobut-2-enoyl chloride;(E)-4-bromo-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-(methylamino)but-2-enamide;(E)-N-[4-(4,5-dichloro-2-fluoroanilino)quinazolin-6-yl]-4-[methyl((111C)methyl)amino]but-2-enamide;4-N-(4,5-dichloro-2-fluorophenyl)quinazoline-4,6-diamine
CID 161175694
5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 57177273
CID 88567720
CID 88567720
(E)-5-[[4-(3-chloro-4-fluoroanilino)quinazolin-6-yl]amino]-5-oxopent-3-enoic acid
CID 18176225
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
CID 15159375
(E)-N-[4-(3-chloro-4-phenylsulfanylanilino)quinazolin-6-yl]but-2-enamide
CID 18535907
N-[4-(3,4-difluoroanilino)quinazolin-6-yl]-2-(methylamino)acetamide
CID 19365861
ethyl 2-[[4-[[4-(3-bromoanilino)quinazolin-6-yl]amino]-4-oxobut-2-enyl]-methylamino]acetate
CID 54202462

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide?
The IUPAC name of (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide (CID 87696790) is (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide?
The canonical SMILES for (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide is CNC/C=C/C(=O)Nc1ccc2ncnc(NBr)c2c1.
What is the InChIKey of (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide?
The InChIKey is DYEDOORUXWOWLO-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14BrN5O/c1-15-6-2-3-12(20)18-9-4-5-11-10(7-9)13(19-14)17-8-16-11/h2-5,7-8,15H,6H2,1H3,(H,18,20)(H,16,17,19)/b3-2+.
What are the key properties of (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide?
(E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide has a molecular weight of 336.19 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(bromoamino)quinazolin-6-yl]-4-(methylamino)but-2-enamide is sourced from PubChem (CID 87696790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).