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

C19H24N2O5S — CID 7806591

IUPACethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@H](C)Sc2ccccc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H24N2O5S/c1-4-14-16(18(23)25-5-2)15(21-19(24)20-14)11-26-17(22)12(3)27-13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H2,20,21,24)/t12-,14+/m0/s1
InChIKeyDQRJDJUWJXXIHI-GXTWGEPZSA-N
MW392.48 g/mol
LogP2.62
Rot. Bonds8

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

ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7806591) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7806591
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Nameethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(COC(=O)[C@H](C)Sc2ccccc2)NC(=O)N[C@@H]1CC
InChIInChI=1S/C19H24N2O5S/c1-4-14-16(18(23)25-5-2)15(21-19(24)20-14)11-26-17(22)12(3)27-13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H2,20,21,24)/t12-,14+/m0/s1
InChIKeyDQRJDJUWJXXIHI-GXTWGEPZSA-N
XLogP2.62
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-4-methyl-6-[[(2S)-2-(4-methylphenyl)sulfanylpropanoyl]oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 9453872
ethyl (4R)-4-ethyl-6-[(4-methylsulfanylbenzoyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8507844
ethyl (4R)-6-[[(3S)-3-acetamido-3-phenylpropanoyl]oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7132788
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
CID 167885963
ethyl 6-[(9,10-dioxoanthracene-1-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976212
ethyl (4S)-4-ethyl-6-[(2-naphthalen-2-ylacetyl)oxymethyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7828669
ethyl (4S)-4-ethyl-6-(furan-2-carbonyloxymethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7814439
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
ethyl 6-[(3-benzamido-3-phenylpropanoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 42976442
ethyl (4S)-6-[(2-chlorophenyl)sulfanylmethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7950460

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7806591) is ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C1=C(COC(=O)[C@H](C)Sc2ccccc2)NC(=O)N[C@@H]1CC.
What is the InChIKey of ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is DQRJDJUWJXXIHI-GXTWGEPZSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-4-14-16(18(23)25-5-2)15(21-19(24)20-14)11-26-17(22)12(3)27-13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H2,20,21,24)/t12-,14+/m0/s1.
What are the key properties of ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 392.48 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-4-ethyl-2-oxo-6-[[(2S)-2-phenylsulfanylpropanoyl]oxymethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7806591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).