(E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

C27H24N4O3 — CID 108766951

IUPAC(E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(-c4ccccc4)ncn3)cc2)c(OC)c1
InChIInChI=1S/C27H24N4O3/c1-33-23-14-8-20(25(16-23)34-2)9-15-27(32)31-22-12-10-21(11-13-22)30-26-17-24(28-18-29-26)19-6-4-3-5-7-19/h3-18H,1-2H3,(H,31,32)(H,28,29,30)/b15-9+
InChIKeyXGIUWIUUEXIALA-OQLLNIDSSA-N
MW452.51 g/mol
LogP5.56
Rot. Bonds8

About (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide

(E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (PubChem CID 108766951) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
PubChem CID108766951
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name(E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(-c4ccccc4)ncn3)cc2)c(OC)c1
InChIInChI=1S/C27H24N4O3/c1-33-23-14-8-20(25(16-23)34-2)9-15-27(32)31-22-12-10-21(11-13-22)30-26-17-24(28-18-29-26)19-6-4-3-5-7-19/h3-18H,1-2H3,(H,31,32)(H,28,29,30)/b15-9+
InChIKeyXGIUWIUUEXIALA-OQLLNIDSSA-N
XLogP5.56
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide with MolForge

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Related Compounds

3-(2,4-dimethoxyphenyl)-N-[4-(pyridin-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 5044633
(E)-3-(2,4-dimethoxyphenyl)-1-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 108759655
N-(4-cyanophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 3516334
N-[4-(6-anilinopyrimidin-4-yl)phenyl]prop-2-enamide
CID 174978109
N-[4-[[(E)-3-(2,4-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-3-methylbutanamide
CID 33027219
(E)-3-(2-hydroxy-4-methoxyphenyl)-N-phenylprop-2-enamide
CID 89317529
N-(4-phenoxyphenyl)-6-phenylpyrimidin-4-amine
CID 117089637
(E)-N-(5-acetyl-4-phenyl-1,3-thiazol-2-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 26196712
2-bromo-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]propanamide
CID 108766928
(E)-N-phenyl-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 8713738
(E)-N-(3-acetamido-4-fluorophenyl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 55532975
(E)-N-(2,3-dihydro-1H-inden-5-yl)-3-(2,4-dimethoxyphenyl)prop-2-enamide
CID 7749728

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide (CID 108766951) is (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is COc1ccc(/C=C/C(=O)Nc2ccc(Nc3cc(-c4ccccc4)ncn3)cc2)c(OC)c1.
What is the InChIKey of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
The InChIKey is XGIUWIUUEXIALA-OQLLNIDSSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-33-23-14-8-20(25(16-23)34-2)9-15-27(32)31-22-12-10-21(11-13-22)30-26-17-24(28-18-29-26)19-6-4-3-5-7-19/h3-18H,1-2H3,(H,31,32)(H,28,29,30)/b15-9+.
What are the key properties of (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide?
(E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide has a molecular weight of 452.51 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,4-dimethoxyphenyl)-N-[4-[(6-phenylpyrimidin-4-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 108766951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).