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

C22H22N2O3 — CID 42506597

IUPAC(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCCOc1ccc(/C=C/C(=O)C2=CN(C)C(=O)N[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H22N2O3/c1-3-27-18-12-9-16(10-13-18)11-14-20(25)19-15-24(2)22(26)23-21(19)17-7-5-4-6-8-17/h4-15,21H,3H2,1-2H3,(H,23,26)/b14-11+/t21-/m0/s1
InChIKeyBSNJBJABIOPHIL-KVDXNUTJSA-N
MW362.43 g/mol
LogP3.95
Rot. Bonds6

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

(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one (PubChem CID 42506597) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
PubChem CID42506597
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
SMILESCCOc1ccc(/C=C/C(=O)C2=CN(C)C(=O)N[C@H]2c2ccccc2)cc1
InChIInChI=1S/C22H22N2O3/c1-3-27-18-12-9-16(10-13-18)11-14-20(25)19-15-24(2)22(26)23-21(19)17-7-5-4-6-8-17/h4-15,21H,3H2,1-2H3,(H,23,26)/b14-11+/t21-/m0/s1
InChIKeyBSNJBJABIOPHIL-KVDXNUTJSA-N
XLogP3.95
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.95
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

(6R)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42569166
6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one
CID 42650083
ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 164827705
3-ethyl-5-[(E)-3-(4-fluorophenyl)prop-2-enoyl]-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42649763
(6S)-5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42569840
3-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylic acid
CID 13258434
(E)-3-(4-ethoxyphenyl)-N-pyrrolidin-3-ylprop-2-enamide
CID 82176955
(6R)-3-ethyl-6-(4-methoxyphenyl)-5-[(E)-3-(4-methylphenyl)prop-2-enoyl]-1,6-dihydropyrimidin-2-one
CID 42534337
1-(4-ethoxyphenyl)-4-hydroxy-2-phenyl-3-(3-phenylprop-2-enoyl)-2H-pyrrol-5-one
CID 4972723
(E)-3-(4-ethoxyphenyl)-1-(2-methoxyphenyl)prop-2-en-1-one
CID 19566915
3-(4-ethoxyphenyl)prop-2-enoic acid;hydrochloride
CID 70257337
(E)-N-[1-[2-(4-ethoxyphenoxy)acetyl]piperidin-4-yl]-3-phenylprop-2-enamide
CID 108566451

Frequently Asked Questions

What is the IUPAC name of (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one (CID 42506597) is (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one is CCOc1ccc(/C=C/C(=O)C2=CN(C)C(=O)N[C@H]2c2ccccc2)cc1.
What is the InChIKey of (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one?
The InChIKey is BSNJBJABIOPHIL-KVDXNUTJSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-3-27-18-12-9-16(10-13-18)11-14-20(25)19-15-24(2)22(26)23-21(19)17-7-5-4-6-8-17/h4-15,21H,3H2,1-2H3,(H,23,26)/b14-11+/t21-/m0/s1.
What are the key properties of (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one?
(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one has a molecular weight of 362.43 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 42506597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).