ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

C22H25N3O6 — CID 41190192

IUPACethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCc2c(C)noc2C)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O6/c1-4-29-21(27)19-17(23-22(28)24-20(19)15-8-6-5-7-9-15)12-30-18(26)11-10-16-13(2)25-31-14(16)3/h5-9,20H,4,10-12H2,1-3H3,(H2,23,24,28)/t20-/m0/s1
InChIKeyRXWKAAUBQSPPIX-FQEVSTJZSA-N
MW427.46 g/mol
LogP2.64
Rot. Bonds8

About ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 41190192) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID41190192
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC Nameethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)CCc2c(C)noc2C)NC(=O)N[C@H]1c1ccccc1
InChIInChI=1S/C22H25N3O6/c1-4-29-21(27)19-17(23-22(28)24-20(19)15-8-6-5-7-9-15)12-30-18(26)11-10-16-13(2)25-31-14(16)3/h5-9,20H,4,10-12H2,1-3H3,(H2,23,24,28)/t20-/m0/s1
InChIKeyRXWKAAUBQSPPIX-FQEVSTJZSA-N
XLogP2.64
TPSA119.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl)methyl 5-amino-3-methyl-1,2-oxazole-4-carboxylate
CID 55443173
[(4S)-5-ethoxycarbonyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidin-6-yl]methyl 3-ethyl-5-methyl-1,2-oxazole-4-carboxylate
CID 7531478
ethyl (4S)-6-[[2-(3,5-dimethyl-1H-pyrazol-4-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 51922716
ethyl (4R)-6-(iodomethyl)-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1109021
ethyl 6-[[2-[methyl(pyrimidin-2-yl)amino]acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46602781
ethyl (4R)-6-[[2-(4-fluorophenyl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7759161
ethyl (4R)-6-[(4-hydroxybenzoyl)oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7866735
ethyl 6-[3-(furan-2-carbonylamino)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 46667164
ethyl (4R)-2-oxo-4-phenyl-6-[[(E)-3-phenylprop-2-enoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7860696
ethyl 2-oxo-4-phenyl-6-[(4-phenylbenzoyl)oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3413116
ethyl (4R)-2-oxo-4-phenyl-6-[[(2S)-2-phenylbutanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7811397
ethyl 6-[[2-(3-methyl-2-oxobenzimidazol-1-yl)acetyl]oxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 55506091

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 41190192) is ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)CCc2c(C)noc2C)NC(=O)N[C@H]1c1ccccc1.
What is the InChIKey of ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RXWKAAUBQSPPIX-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-4-29-21(27)19-17(23-22(28)24-20(19)15-8-6-5-7-9-15)12-30-18(26)11-10-16-13(2)25-31-14(16)3/h5-9,20H,4,10-12H2,1-3H3,(H2,23,24,28)/t20-/m0/s1.
What are the key properties of ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 427.46 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyloxymethyl]-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 41190192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).