N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide

C17H12BrFN4O — CID 10691590

IUPACN-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C17H12BrFN4O/c1-2-16(24)22-10-4-6-15-12(7-10)17(21-9-20-15)23-11-3-5-14(19)13(18)8-11/h2-9H,1H2,(H,22,24)(H,20,21,23)
InChIKeyYXFCBQUDPXMRJR-UHFFFAOYSA-N
MW387.21 g/mol
LogP4.40
Rot. Bonds4

About N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide

N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 10691590) has the molecular formula C17H12BrFN4O and a molecular weight of 387.21 g/mol. Its IUPAC name is N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID10691590
Molecular FormulaC17H12BrFN4O
Molecular Weight387.21 g/mol
Exact Mass386.02
IUPAC NameN-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1
InChIInChI=1S/C17H12BrFN4O/c1-2-16(24)22-10-4-6-15-12(7-10)17(21-9-20-15)23-11-3-5-14(19)13(18)8-11/h2-9H,1H2,(H,22,24)(H,20,21,23)
InChIKeyYXFCBQUDPXMRJR-UHFFFAOYSA-N
XLogP4.40
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.21
LogP ≤ 54.40
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-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide (CID 10691590) is N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3ccc(F)c(Br)c3)c2c1.
What is the InChIKey of N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is YXFCBQUDPXMRJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrFN4O/c1-2-16(24)22-10-4-6-15-12(7-10)17(21-9-20-15)23-11-3-5-14(19)13(18)8-11/h2-9H,1H2,(H,22,24)(H,20,21,23).
What are the key properties of N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide?
N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 387.21 g/mol, XLogP of 4.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromo-4-fluoroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10691590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).