ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C23H22N2O5 — CID 7860696

IUPACethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-2-29-22(27)20-18(15-30-19(26)14-13-16-9-5-3-6-10-16)24-23(28)25-21(20)17-11-7-4-8-12-17/h3-14,21H,2,15H2,1H3,(H2,24,25,28)/b14-13+/t21-/m1/s1
InChIKeyXTLRXUBHZHODSC-QZMUEMGWSA-N
MW406.44 g/mol
LogP3.11
Rot. Bonds7

About ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7860696) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7860696
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C23H22N2O5/c1-2-29-22(27)20-18(15-30-19(26)14-13-16-9-5-3-6-10-16)24-23(28)25-21(20)17-11-7-4-8-12-17/h3-14,21H,2,15H2,1H3,(H2,24,25,28)/b14-13+/t21-/m1/s1
InChIKeyXTLRXUBHZHODSC-QZMUEMGWSA-N
XLogP3.11
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

ethyl 2-oxo-4-phenyl-6-[[(E)-3-thiophen-3-ylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 24564749
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 6-[[4-(hydroxymethyl)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55327175
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl (4S)-4-methyl-6-[[(E)-3-(4-methylphenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7187507
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl (4R)-2-oxo-4-phenyl-6-[[(2S)-2-phenylbutanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7811397
ethyl 6-[[(E)-3-(furan-2-yl)prop-2-enoyl]oxymethyl]-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42985235
ethyl 2-oxo-4-phenyl-6-(thiophene-3-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55375163
ethyl (4S)-4-ethyl-6-[[(E)-3-(4-fluorophenyl)prop-2-enoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8663875
ethyl (4R)-6-[[2-(methylamino)benzoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7542716
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7860696) is ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)/C=C/c2ccccc2)NC(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is XTLRXUBHZHODSC-QZMUEMGWSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-2-29-22(27)20-18(15-30-19(26)14-13-16-9-5-3-6-10-16)24-23(28)25-21(20)17-11-7-4-8-12-17/h3-14,21H,2,15H2,1H3,(H2,24,25,28)/b14-13+/t21-/m1/s1.
What are the key properties of ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7860696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).