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

C17H13ClN4O — CID 10782259

IUPACN-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C17H13ClN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKeyUKQXWBMAVBHAKP-UHFFFAOYSA-N
MW324.77 g/mol
LogP4.15
Rot. Bonds4

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

N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 10782259) has the molecular formula C17H13ClN4O and a molecular weight of 324.77 g/mol. Its IUPAC name is N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide
PubChem CID10782259
Molecular FormulaC17H13ClN4O
Molecular Weight324.77 g/mol
Exact Mass324.08
IUPAC NameN-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C17H13ClN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22)
InChIKeyUKQXWBMAVBHAKP-UHFFFAOYSA-N
XLogP4.15
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.77
LogP ≤ 54.15
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-chloroanilino)quinazolin-6-yl]prop-2-enamide?
The IUPAC name of N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide (CID 10782259) is N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide.
What is the SMILES notation for N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide?
The canonical SMILES for N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1.
What is the InChIKey of N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide?
The InChIKey is UKQXWBMAVBHAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O/c1-2-16(23)21-13-6-7-15-14(9-13)17(20-10-19-15)22-12-5-3-4-11(18)8-12/h2-10H,1H2,(H,21,23)(H,19,20,22).
What are the key properties of N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide?
N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 324.77 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-chloroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 10782259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).