(E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one

C24H19N3O2 — CID 127045209

IUPAC(E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1
InChIInChI=1S/C24H19N3O2/c1-29-20-12-9-17(10-13-20)11-14-23(28)18-5-4-6-19(15-18)27-24-21-7-2-3-8-22(21)25-16-26-24/h2-16H,1H3,(H,25,26,27)/b14-11+
InChIKeyKCHMBCCSUNDHLI-SDNWHVSQSA-N
MW381.44 g/mol
LogP5.28
Rot. Bonds6

About (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one

(E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one (PubChem CID 127045209) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
PubChem CID127045209
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name(E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1
InChIInChI=1S/C24H19N3O2/c1-29-20-12-9-17(10-13-20)11-14-23(28)18-5-4-6-19(15-18)27-24-21-7-2-3-8-22(21)25-16-26-24/h2-16H,1H3,(H,25,26,27)/b14-11+
InChIKeyKCHMBCCSUNDHLI-SDNWHVSQSA-N
XLogP5.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(4-methoxyphenyl)methyl]quinazolin-4-amine
CID 5328015
Evp4593
CID 509554
6-methoxy-N-(4-phenylmethoxyphenyl)quinazolin-4-amine
CID 5329484
N-(4-Phenoxyphenyl)-4-quinazolinamine
CID 712152
Ssr161421
CID 10201497
7-methoxy-N-phenylquinazolin-4-amine
CID 5328190
Aurora Kinase Inhibitor II
CID 6610278
Pyridinyl pyrimidine 40
CID 11655925
Methyl 3-[(2-pyridin-4-ylquinazolin-4-yl)amino]benzoate
CID 1418188
3-(2-Pyridin-3-yl-quinazolin-4-ylamino)-benzoic acid methyl ester
CID 1186125
LY-456236
CID 9926998
N-[2-(diethylamino)-4-methylquinolin-6-yl]-3-methoxybenzamide
CID 15987793

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one (CID 127045209) is (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2cccc(Nc3ncnc4ccccc34)c2)cc1.
What is the InChIKey of (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one?
The InChIKey is KCHMBCCSUNDHLI-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-29-20-12-9-17(10-13-20)11-14-23(28)18-5-4-6-19(15-18)27-24-21-7-2-3-8-22(21)25-16-26-24/h2-16H,1H3,(H,25,26,27)/b14-11+.
What are the key properties of (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one?
(E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one has a molecular weight of 381.44 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-methoxyphenyl)-1-[3-(quinazolin-4-ylamino)phenyl]prop-2-en-1-one is sourced from PubChem (CID 127045209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).