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

C23H17ClN4O — CID 56662784

IUPAC(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C23H17ClN4O/c24-17-7-4-8-18(13-17)28-23-20-14-19(10-11-21(20)25-15-26-23)27-22(29)12-9-16-5-2-1-3-6-16/h1-15H,(H,27,29)(H,25,26,28)/b12-9+
InChIKeyHRHPFAVRIJPTSA-FMIVXFBMSA-N
MW400.87 g/mol
LogP5.68
Rot. Bonds5

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

(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide (PubChem CID 56662784) has the molecular formula C23H17ClN4O and a molecular weight of 400.87 g/mol. Its IUPAC name is (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide
PubChem CID56662784
Molecular FormulaC23H17ClN4O
Molecular Weight400.87 g/mol
Exact Mass400.11
IUPAC Name(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide
SMILESO=C(/C=C/c1ccccc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1
InChIInChI=1S/C23H17ClN4O/c24-17-7-4-8-18(13-17)28-23-20-14-19(10-11-21(20)25-15-26-23)27-22(29)12-9-16-5-2-1-3-6-16/h1-15H,(H,27,29)(H,25,26,28)/b12-9+
InChIKeyHRHPFAVRIJPTSA-FMIVXFBMSA-N
XLogP5.68
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.87
LogP ≤ 55.68
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

Pd 168393
CID 4708
N-(4-((4,5-dichloro-2-fluorophenyl)amino)quinazolin-6-yl)acrylamide
CID 10362209
(2E)-N-(4-((3-bromophenyl)amino)quinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 5328969
AV-412 free base
CID 9806229
N-(4-m-Tolylamino-quinazolin-6-yl)-acrylamide
CID 9995195
N-(4-Phenylamino-quinazolin-6-YL)-acrylamide
CID 10401956
4-(3-Chloroanilino)quinazoline
CID 128872
(2E)-N-{4-[(3-bromophenyl)amino]quinazolin-6-yl}but-2-enamide
CID 5328982
N-(4-(3-Chloro-4-fluorophenylamino)quinazolin-6-yl)acrylamide
CID 9974694
2-Chloro-N-(4-((4,5-dichloro-2-fluorophenyl)amino)quinazolin-6-yl)acetamide
CID 9952784
6-Amino-4-(3-chloro-4-fluoroanilino)quinazoline
CID 10880751
Tcmdc-123784
CID 5081716

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide (CID 56662784) is (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide is O=C(/C=C/c1ccccc1)Nc1ccc2ncnc(Nc3cccc(Cl)c3)c2c1.
What is the InChIKey of (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide?
The InChIKey is HRHPFAVRIJPTSA-FMIVXFBMSA-N. The full InChI is InChI=1S/C23H17ClN4O/c24-17-7-4-8-18(13-17)28-23-20-14-19(10-11-21(20)25-15-26-23)27-22(29)12-9-16-5-2-1-3-6-16/h1-15H,(H,27,29)(H,25,26,28)/b12-9+.
What are the key properties of (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide?
(E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide has a molecular weight of 400.87 g/mol, XLogP of 5.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloroanilino)quinazolin-6-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 56662784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).