3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one

C21H19FN2O2 — CID 42649763

IUPAC3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCCN1C=C(C(=O)/C=C/c2ccc(F)cc2)C(c2ccccc2)NC1=O
InChIInChI=1S/C21H19FN2O2/c1-2-24-14-18(19(25)13-10-15-8-11-17(22)12-9-15)20(23-21(24)26)16-6-4-3-5-7-16/h3-14,20H,2H2,1H3,(H,23,26)/b13-10+
InChIKeyDCDUKTHLWBTWEY-JLHYYAGUSA-N
MW350.39 g/mol
LogP4.08
Rot. Bonds5

About 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one

3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one (PubChem CID 42649763) has the molecular formula C21H19FN2O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
PubChem CID42649763
Molecular FormulaC21H19FN2O2
Molecular Weight350.39 g/mol
Exact Mass350.14
IUPAC Name3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCCN1C=C(C(=O)/C=C/c2ccc(F)cc2)C(c2ccccc2)NC1=O
InChIInChI=1S/C21H19FN2O2/c1-2-24-14-18(19(25)13-10-15-8-11-17(22)12-9-15)20(23-21(24)26)16-6-4-3-5-7-16/h3-14,20H,2H2,1H3,(H,23,26)/b13-10+
InChIKeyDCDUKTHLWBTWEY-JLHYYAGUSA-N
XLogP4.08
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42569840
(6R)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42569166
(6R)-3-ethyl-6-(4-methoxyphenyl)-5-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,6-dihydropyrimidin-2-one
CID 42534337
(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42506597
3-[3-(4-fluorophenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 72797044
4-benzyl-3-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 22228455
ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 164827705
3-(4-fluorophenyl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4672651
3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid
CID 13258434
(4S)-3-[5-(4-fluorophenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 67259947
3-[5-(4-fluorophenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 67259946
3-ethyl-5-phenylimidazolidine-2,4-dione;hydrochloride
CID 140541909

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one (CID 42649763) is 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one is CCN1C=C(C(=O)/C=C/c2ccc(F)cc2)C(c2ccccc2)NC1=O.
What is the InChIKey of 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
The InChIKey is DCDUKTHLWBTWEY-JLHYYAGUSA-N. The full InChI is InChI=1S/C21H19FN2O2/c1-2-24-14-18(19(25)13-10-15-8-11-17(22)12-9-15)20(23-21(24)26)16-6-4-3-5-7-16/h3-14,20H,2H2,1H3,(H,23,26)/b13-10+.
What are the key properties of 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one?
3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one has a molecular weight of 350.39 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 42649763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).