(E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide

C13H9ClFN3O — CID 896438

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1
InChIInChI=1S/C13H9ClFN3O/c14-10-3-1-4-11(15)9(10)5-6-12(19)18-13-16-7-2-8-17-13/h1-8H,(H,16,17,18,19)/b6-5+
InChIKeyIBGIFUBQMXBEEL-AATRIKPKSA-N
MW277.69 g/mol
LogP2.92
Rot. Bonds3

About (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide (PubChem CID 896438) has the molecular formula C13H9ClFN3O and a molecular weight of 277.69 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide
PubChem CID896438
Molecular FormulaC13H9ClFN3O
Molecular Weight277.69 g/mol
Exact Mass277.04
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide
SMILESO=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1
InChIInChI=1S/C13H9ClFN3O/c14-10-3-1-4-11(15)9(10)5-6-12(19)18-13-16-7-2-8-17-13/h1-8H,(H,16,17,18,19)/b6-5+
InChIKeyIBGIFUBQMXBEEL-AATRIKPKSA-N
XLogP2.92
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.69
LogP ≤ 52.92
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

2-(4-chlorophenyl)-N-(pyrimidin-2-yl)acetamide
CID 669885
2-chloro-4,5-difluoro-N-(4-methylpyrimidin-2-yl)benzamide
CID 2392243
(E)-3-(2-chlorophenyl)-N-(4,6-dimethylpyrimidin-2-yl)prop-2-enamide
CID 885148
2-{4-[3-(2-Chlorophenyl)acryloyl]-1-piperazinyl}pyrimidine
CID 898084
2-{4-[3-(2,6-Dichlorophenyl)acryloyl]-1-piperazinyl}pyrimidine
CID 1002524
N-(5-chloro-2-pyridinyl)-3-phenylacrylamide
CID 691131
3-(2,4-dichlorophenyl)-N-2-pyrimidinylacrylamide
CID 897134
3-(3-chlorophenyl)-N-2-pyrimidinylacrylamide
CID 898028
(E)-3-(2-Chloro-phenyl)-N-(4-methyl-pyridin-2-yl)-acrylamide
CID 946212
2-chloro-N-(pyrimidin-2-ylcarbamothioyl)benzamide
CID 2295436
3-chloro-N-(2-pyrimidinyl)benzamide
CID 1201556
2-[2-(2-chlorophenyl)ethylamino]-N-hydroxypyrimidine-5-carboxamide
CID 57380752

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide (CID 896438) is (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide is O=C(/C=C/c1c(F)cccc1Cl)Nc1ncccn1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide?
The InChIKey is IBGIFUBQMXBEEL-AATRIKPKSA-N. The full InChI is InChI=1S/C13H9ClFN3O/c14-10-3-1-4-11(15)9(10)5-6-12(19)18-13-16-7-2-8-17-13/h1-8H,(H,16,17,18,19)/b6-5+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide has a molecular weight of 277.69 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 896438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).