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

C23H18N4O2 — CID 10547930

IUPACN-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C23H18N4O2/c1-2-22(28)26-17-10-13-21-20(14-17)23(25-15-24-21)27-16-8-11-19(12-9-16)29-18-6-4-3-5-7-18/h2-15H,1H2,(H,26,28)(H,24,25,27)
InChIKeyXHVDNUGMYNEUDS-UHFFFAOYSA-N
MW382.42 g/mol
LogP5.29
Rot. Bonds6

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

N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 10547930) has the molecular formula C23H18N4O2 and a molecular weight of 382.42 g/mol. Its IUPAC name is N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID10547930
Molecular FormulaC23H18N4O2
Molecular Weight382.42 g/mol
Exact Mass382.14
IUPAC NameN-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1
InChIInChI=1S/C23H18N4O2/c1-2-22(28)26-17-10-13-21-20(14-17)23(25-15-24-21)27-16-8-11-19(12-9-16)29-18-6-4-3-5-7-18/h2-15H,1H2,(H,26,28)(H,24,25,27)
InChIKeyXHVDNUGMYNEUDS-UHFFFAOYSA-N
XLogP5.29
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.42
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide (CID 10547930) is N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3ccc(Oc4ccccc4)cc3)c2c1.
What is the InChIKey of N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is XHVDNUGMYNEUDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2/c1-2-22(28)26-17-10-13-21-20(14-17)23(25-15-24-21)27-16-8-11-19(12-9-16)29-18-6-4-3-5-7-18/h2-15H,1H2,(H,26,28)(H,24,25,27).
What are the key properties of N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide?
N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 382.42 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-phenoxyanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10547930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).