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

C21H18Cl2N4O — CID 108768470

IUPAC(E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESCc1cc(C)nc(Nc2cccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)c2)n1
InChIInChI=1S/C21H18Cl2N4O/c1-13-10-14(2)25-21(24-13)27-17-5-3-4-16(12-17)26-20(28)9-7-15-6-8-18(22)19(23)11-15/h3-12H,1-2H3,(H,26,28)(H,24,25,27)/b9-7+
InChIKeySSTSXDFVWOVEIN-VQHVLOKHSA-N
MW413.31 g/mol
LogP5.80
Rot. Bonds5

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

(E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (PubChem CID 108768470) has the molecular formula C21H18Cl2N4O and a molecular weight of 413.31 g/mol. Its IUPAC name is (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
PubChem CID108768470
Molecular FormulaC21H18Cl2N4O
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC Name(E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide
SMILESCc1cc(C)nc(Nc2cccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)c2)n1
InChIInChI=1S/C21H18Cl2N4O/c1-13-10-14(2)25-21(24-13)27-17-5-3-4-16(12-17)26-20(28)9-7-15-6-8-18(22)19(23)11-15/h3-12H,1-2H3,(H,26,28)(H,24,25,27)/b9-7+
InChIKeySSTSXDFVWOVEIN-VQHVLOKHSA-N
XLogP5.80
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4-dichlorophenyl)-N-[3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]phenyl]prop-2-enamide
CID 4675079
3-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 29331413
ethyl 3-[3-(3,4-dichlorophenyl)prop-2-enoylamino]benzoate
CID 4181122
3-(3-chlorophenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 3527229
(E)-N-(3-acetamidophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 7741781
3-(3,4-dichlorophenyl)-N-pyridin-4-ylprop-2-enamide
CID 3485585
(E)-3-(3-amino-4-chlorophenyl)-N-(3-methylphenyl)prop-2-enamide
CID 39387862
N-[3-[[2-(3-acetamidoanilino)-6-methylpyrimidin-4-yl]amino]phenyl]acetamide
CID 112931499
(E)-3-(3-chloro-4-methylphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 78783784
N-[3-[[4-(3-chloroanilino)-6-methylpyrimidin-2-yl]amino]phenyl]acetamide
CID 112929714
N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]-2-methylprop-2-enamide
CID 108746164
N-(5-acetamido-2-chlorophenyl)-3-(3,4-dichlorophenyl)prop-2-enamide
CID 75842434

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide (CID 108768470) is (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is Cc1cc(C)nc(Nc2cccc(NC(=O)/C=C/c3ccc(Cl)c(Cl)c3)c2)n1.
What is the InChIKey of (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
The InChIKey is SSTSXDFVWOVEIN-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H18Cl2N4O/c1-13-10-14(2)25-21(24-13)27-17-5-3-4-16(12-17)26-20(28)9-7-15-6-8-18(22)19(23)11-15/h3-12H,1-2H3,(H,26,28)(H,24,25,27)/b9-7+.
What are the key properties of (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide?
(E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide has a molecular weight of 413.31 g/mol, XLogP of 5.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dichlorophenyl)-N-[3-[(4,6-dimethylpyrimidin-2-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 108768470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).