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

C23H23FN2O6 — CID 41189470

IUPACethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H](C)Oc2ccc(F)cc2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C23H23FN2O6/c1-3-30-22(28)19-18(25-23(29)26-20(19)15-7-5-4-6-8-15)13-31-21(27)14(2)32-17-11-9-16(24)10-12-17/h4-12,14,20H,3,13H2,1-2H3,(H2,25,26,29)/t14-,20-/m1/s1
InChIKeyHTQQFUTTXQZQIV-JLTOFOAXSA-N
MW442.44 g/mol
LogP3.01
Rot. Bonds8

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

ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41189470) has the molecular formula C23H23FN2O6 and a molecular weight of 442.44 g/mol. Its IUPAC name is ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41189470
Molecular FormulaC23H23FN2O6
Molecular Weight442.44 g/mol
Exact Mass442.15
IUPAC Nameethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@@H](C)Oc2ccc(F)cc2)NC(=O)N[C@@H]1c1ccccc1
InChIInChI=1S/C23H23FN2O6/c1-3-30-22(28)19-18(25-23(29)26-20(19)15-7-5-4-6-8-15)13-31-21(27)14(2)32-17-11-9-16(24)10-12-17/h4-12,14,20H,3,13H2,1-2H3,(H2,25,26,29)/t14-,20-/m1/s1
InChIKeyHTQQFUTTXQZQIV-JLTOFOAXSA-N
XLogP3.01
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.44
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl (4R)-4-[4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxyphenyl]-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 27088197
ethyl (4R)-2-oxo-4-phenyl-6-[[(2S)-2-phenylbutanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7811397
ethyl 6-[(2-chloro-4-fluorobenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42987720
ethyl (4R)-6-[(2-fluoro-4-methoxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41190193
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 4-(4-methoxyphenyl)-6-(2-methylbutanoyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55517547
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl (4S)-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 41188788
ethyl (4R)-6-[[(2S)-2-(4-acetylphenoxy)propanoyl]oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40918576
ethyl (4R)-6-[[benzyl(methyl)amino]methyl]-4-(4-fluorophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51607719

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41189470) is ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)[C@@H](C)Oc2ccc(F)cc2)NC(=O)N[C@@H]1c1ccccc1.
What is the InChIKey of ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HTQQFUTTXQZQIV-JLTOFOAXSA-N. The full InChI is InChI=1S/C23H23FN2O6/c1-3-30-22(28)19-18(25-23(29)26-20(19)15-7-5-4-6-8-15)13-31-21(27)14(2)32-17-11-9-16(24)10-12-17/h4-12,14,20H,3,13H2,1-2H3,(H2,25,26,29)/t14-,20-/m1/s1.
What are the key properties of ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 442.44 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-[[(2R)-2-(4-fluorophenoxy)propanoyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41189470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).