(E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide

C13H9Cl2N3O — CID 114052558

IUPAC(E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1nccc(Cl)n1
InChIInChI=1S/C13H9Cl2N3O/c14-10-4-1-9(2-5-10)3-6-12(19)18-13-16-8-7-11(15)17-13/h1-8H,(H,16,17,18,19)/b6-3+
InChIKeyVBGXDACHMNIPHX-ZZXKWVIFSA-N
MW294.14 g/mol
LogP3.44
Rot. Bonds3

About (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide

(E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide (PubChem CID 114052558) has the molecular formula C13H9Cl2N3O and a molecular weight of 294.14 g/mol. Its IUPAC name is (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide
PubChem CID114052558
Molecular FormulaC13H9Cl2N3O
Molecular Weight294.14 g/mol
Exact Mass293.01
IUPAC Name(E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Cl)cc1)Nc1nccc(Cl)n1
InChIInChI=1S/C13H9Cl2N3O/c14-10-4-1-9(2-5-10)3-6-12(19)18-13-16-8-7-11(15)17-13/h1-8H,(H,16,17,18,19)/b6-3+
InChIKeyVBGXDACHMNIPHX-ZZXKWVIFSA-N
XLogP3.44
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.14
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-bromo-2-pyridinyl)-3-(4-chlorophenyl)prop-2-enamide
CID 102820557
(E)-3-(4-chlorophenyl)-N-(1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 6289125
3-(4-chlorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 3267972
3-(4-chlorophenyl)-N-methylprop-2-enamide
CID 4142427
N-(5-bromo-2-pyridinyl)-3-(4-chlorophenyl)prop-2-enamide
CID 800746
N-(5-bromopyrazin-2-yl)-3-(4-chlorophenyl)prop-2-enamide
CID 77072567
3-(4-chlorophenyl)-N-(2,5-dichlorophenyl)prop-2-enamide
CID 3324390
(E)-3-(4-chlorophenyl)-N-(4-iodophenyl)prop-2-enamide
CID 1179042
(E)-3-(4-chlorophenyl)-N-quinolin-5-ylprop-2-enamide
CID 952560
3-(4-chlorophenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 692413
N-(4-chlorophenyl)-3-(4-methoxyphenyl)prop-2-enamide
CID 773597
(E)-3-(4-chlorophenyl)-N-(5-methyl-1H-pyrazol-3-yl)prop-2-enamide
CID 55028215

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide (CID 114052558) is (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide is O=C(/C=C/c1ccc(Cl)cc1)Nc1nccc(Cl)n1.
What is the InChIKey of (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide?
The InChIKey is VBGXDACHMNIPHX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C13H9Cl2N3O/c14-10-4-1-9(2-5-10)3-6-12(19)18-13-16-8-7-11(15)17-13/h1-8H,(H,16,17,18,19)/b6-3+.
What are the key properties of (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide?
(E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide has a molecular weight of 294.14 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-chlorophenyl)-N-(4-chloropyrimidin-2-yl)prop-2-enamide is sourced from PubChem (CID 114052558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).