ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C19H22N2O5 — CID 7187507

About ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7187507) has the molecular formula C19H22N2O5 and a molecular weight of 358.39 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 7187507
• Molecular Formula: C19H22N2O5
• Molecular Weight: 358.39 g/mol
• Exact Mass: 358.15
• IUPAC Name: ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(C)cc2)NC(=O)N[C@H]1C
• InChI: InChI=1S/C19H22N2O5/c1-4-25-18(23)17-13(3)20-19(24)21-15(17)11-26-16(22)10-9-14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3,(H2,20,21,24)/b10-9+/t13-/m0/s1
• InChIKey: NWJNTJWYVNSJTL-LXKVQUBZSA-N
• XLogP: 2.07
• TPSA: 93.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.39
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7187507) is ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C=C/c2ccc(C)cc2)NC(=O)N[C@H]1C.

What is the InChIKey of ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is NWJNTJWYVNSJTL-LXKVQUBZSA-N. The full InChI is InChI=1S/C19H22N2O5/c1-4-25-18(23)17-13(3)20-19(24)21-15(17)11-26-16(22)10-9-14-7-5-12(2)6-8-14/h5-10,13H,4,11H2,1-3H3,(H2,20,21,24)/b10-9+/t13-/m0/s1.

What are the key properties of ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 358.39 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7187507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).