6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one

C21H19ClN2O3 — CID 42650083

IUPAC6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(/C=C/C(=O)C2=CN(C)C(=O)NC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-24-13-18(19(25)12-5-14-3-10-17(27-2)11-4-14)20(23-21(24)26)15-6-8-16(22)9-7-15/h3-13,20H,1-2H3,(H,23,26)/b12-5+
InChIKeyJZHLIXPDBLLABF-LFYBBSHMSA-N
MW382.85 g/mol
LogP4.21
Rot. Bonds5

About 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one

6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one (PubChem CID 42650083) has the molecular formula C21H19ClN2O3 and a molecular weight of 382.85 g/mol. Its IUPAC name is 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one
PubChem CID42650083
Molecular FormulaC21H19ClN2O3
Molecular Weight382.85 g/mol
Exact Mass382.11
IUPAC Name6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one
SMILESCOc1ccc(/C=C/C(=O)C2=CN(C)C(=O)NC2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN2O3/c1-24-13-18(19(25)12-5-14-3-10-17(27-2)11-4-14)20(23-21(24)26)15-6-8-16(22)9-7-15/h3-13,20H,1-2H3,(H,23,26)/b12-5+
InChIKeyJZHLIXPDBLLABF-LFYBBSHMSA-N
XLogP4.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.85
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(6S)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-methyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42506597
(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-chlorophenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42569840
(E)-3-(4-chlorophenyl)-1-[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]prop-2-en-1-one
CID 26663815
ethyl 3-methyl-2-oxo-6-[4-(3-phenylprop-2-enoyloxy)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 164827705
(6R)-5-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]-3-ethyl-6-phenyl-1,6-dihydropyrimidin-2-one
CID 42569166
1-(2,5-dichlorophenyl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 78574899
(E)-3-(4-methoxyphenyl)-N-[(3S)-piperidin-3-yl]prop-2-enamide
CID 103866686
(E)-N-cyclopropyl-3-(4-methoxyphenyl)prop-2-enamide
CID 874267
4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-3-(4-methoxyphenyl)-2H-oxadiazol-3-ium-5-one
CID 52912348
(2E,4E)-5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 127040918
5-(4-chlorophenyl)-1-(4-methoxyphenyl)penta-2,4-dien-1-one
CID 71384226

Frequently Asked Questions

What is the IUPAC name of 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one (CID 42650083) is 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one is COc1ccc(/C=C/C(=O)C2=CN(C)C(=O)NC2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one?
The InChIKey is JZHLIXPDBLLABF-LFYBBSHMSA-N. The full InChI is InChI=1S/C21H19ClN2O3/c1-24-13-18(19(25)12-5-14-3-10-17(27-2)11-4-14)20(23-21(24)26)15-6-8-16(22)9-7-15/h3-13,20H,1-2H3,(H,23,26)/b12-5+.
What are the key properties of 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one?
6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one has a molecular weight of 382.85 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chlorophenyl)-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]-3-methyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 42650083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).