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

C21H19ClN2O2 — CID 42569840

IUPAC(6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCCN1C=C(C(=O)/C=C/c2ccc(Cl)cc2)[C@H](c2ccccc2)NC1=O
InChIInChI=1S/C21H19ClN2O2/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+/t20-/m0/s1
InChIKeyULLYKRBICSLTMY-YPNIWSFNSA-N
MW366.85 g/mol
LogP4.59
Rot. Bonds5

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

(6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one (PubChem CID 42569840) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name(6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
PubChem CID42569840
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Name(6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCCN1C=C(C(=O)/C=C/c2ccc(Cl)cc2)[C@H](c2ccccc2)NC1=O
InChIInChI=1S/C21H19ClN2O2/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+/t20-/m0/s1
InChIKeyULLYKRBICSLTMY-YPNIWSFNSA-N
XLogP4.59
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.59
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

3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42649763
(6R)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42569166
(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42506597
6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one
CID 42650083
(Z)-3-(4-chlorophenyl)-1-phenylprop-2-en-1-one
CID 7292267
3-(4-chlorophenyl)-1-(2-methylphenyl)prop-2-en-1-one
CID 582919
N-(4-chlorophenyl)-2-(2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 84571668
ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 164827705
3-ethyl-5-phenylimidazolidine-2,4-dione
CID 3292
3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid
CID 13258434
2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]benzoate
CID 42485639
(E)-3-(4-chlorophenyl)-1-[2-(methylamino)phenyl]prop-2-en-1-one
CID 132918811

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one (CID 42569840) is (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one is CCN1C=C(C(=O)/C=C/c2ccc(Cl)cc2)[C@H](c2ccccc2)NC1=O.
What is the InChIKey of (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one?
The InChIKey is ULLYKRBICSLTMY-YPNIWSFNSA-N. The full InChI is InChI=1S/C21H19ClN2O2/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+/t20-/m0/s1.
What are the key properties of (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one?
(6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one has a molecular weight of 366.85 g/mol, XLogP of 4.59, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 42569840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).