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

C23H18N4O — CID 15159376

IUPACN-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C23H18N4O/c1-2-22(28)26-19-12-13-21-20(14-19)23(25-15-24-21)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-15H,1H2,(H,26,28)(H,24,25,27)
InChIKeyYIBHNWMURVCPKH-UHFFFAOYSA-N
MW366.42 g/mol
LogP5.16
Rot. Bonds5

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

N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 15159376) has the molecular formula C23H18N4O and a molecular weight of 366.42 g/mol. Its IUPAC name is N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID15159376
Molecular FormulaC23H18N4O
Molecular Weight366.42 g/mol
Exact Mass366.15
IUPAC NameN-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1
InChIInChI=1S/C23H18N4O/c1-2-22(28)26-19-12-13-21-20(14-19)23(25-15-24-21)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-15H,1H2,(H,26,28)(H,24,25,27)
InChIKeyYIBHNWMURVCPKH-UHFFFAOYSA-N
XLogP5.16
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 55.16
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-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide (CID 15159376) is N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3ccc(-c4ccccc4)cc3)c2c1.
What is the InChIKey of N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is YIBHNWMURVCPKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O/c1-2-22(28)26-19-12-13-21-20(14-19)23(25-15-24-21)27-18-10-8-17(9-11-18)16-6-4-3-5-7-16/h2-15H,1H2,(H,26,28)(H,24,25,27).
What are the key properties of N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide?
N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 366.42 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-phenylanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 15159376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).