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

C17H13BrN4O — CID 15159375

IUPACN-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIInChI=1S/C17H13BrN4O/c1-2-16(23)21-13-7-8-15-14(9-13)17(20-10-19-15)22-12-5-3-11(18)4-6-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKeyDNRUIQGATOOIFC-UHFFFAOYSA-N
MW369.22 g/mol
LogP4.26
Rot. Bonds4

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

N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 15159375) has the molecular formula C17H13BrN4O and a molecular weight of 369.22 g/mol. Its IUPAC name is N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID15159375
Molecular FormulaC17H13BrN4O
Molecular Weight369.22 g/mol
Exact Mass368.03
IUPAC NameN-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1
InChIInChI=1S/C17H13BrN4O/c1-2-16(23)21-13-7-8-15-14(9-13)17(20-10-19-15)22-12-5-3-11(18)4-6-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKeyDNRUIQGATOOIFC-UHFFFAOYSA-N
XLogP4.26
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 54.26
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-(6-bromoquinazolin-4-yl)prop-2-enamide
CID 151643900
4-phenylmethoxyaniline;N-[4-(4-phenylmethoxyanilino)quinazolin-6-yl]prop-2-enamide
CID 18535778
(E)-N-[4-(3-bromoanilino)quinazolin-6-yl]-4-oxopent-2-enamide
CID 5329078
4-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 164578004
2-[2-[[4-(4-bromoanilino)quinazolin-6-yl]amino]-2-oxoethyl]-N-hydroxybenzamide
CID 175738584
1-[4-[(6-bromoquinazolin-4-yl)amino]phenyl]ethanone
CID 702723
(E)-3-chloro-N-[4-[4-(4-chlorobenzoyl)anilino]quinazolin-6-yl]prop-2-enamide
CID 18535813
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
1-(4-bromophenyl)-3-[4-(3-methoxyanilino)quinazolin-6-yl]urea
CID 44569335
N-[4-(3-bromoanilino)quinazolin-6-yl]-2-(1-methylpiperidin-4-ylidene)acetamide
CID 59382717
N-[4-(4-imidazo[1,2-a]pyridin-7-yloxy-3-methylanilino)quinazolin-6-yl]prop-2-enamide
CID 88975129
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide (CID 15159375) is N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Br)cc3)c2c1.
What is the InChIKey of N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is DNRUIQGATOOIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13BrN4O/c1-2-16(23)21-13-7-8-15-14(9-13)17(20-10-19-15)22-12-5-3-11(18)4-6-12/h2-10H,1H2,(H,21,23)(H,19,20,22).
What are the key properties of N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide?
N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 369.22 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-bromoanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 15159375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).