ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C11H16N2O5 — CID 92981422

IUPACethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C[C@@H]1NC(=O)NC=C1C(=O)OCC
InChIInChI=1S/C11H16N2O5/c1-3-17-9(14)5-8-7(10(15)18-4-2)6-12-11(16)13-8/h6,8H,3-5H2,1-2H3,(H2,12,13,16)/t8-/m0/s1
InChIKeyRWHMXCGWYSAEHZ-QMMMGPOBSA-N
MW256.26 g/mol
LogP0.07
Rot. Bonds5

About ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 92981422) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID92981422
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Nameethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCOC(=O)C[C@@H]1NC(=O)NC=C1C(=O)OCC
InChIInChI=1S/C11H16N2O5/c1-3-17-9(14)5-8-7(10(15)18-4-2)6-12-11(16)13-8/h6,8H,3-5H2,1-2H3,(H2,12,13,16)/t8-/m0/s1
InChIKeyRWHMXCGWYSAEHZ-QMMMGPOBSA-N
XLogP0.07
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 50.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 7,8-dichloro-2-(2-ethoxy-2-oxoethyl)-2,5-dihydro-1H-1,5-benzodiazepine-3-carboxylate
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CID 102167787
2-(5-methoxycarbonyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)acetic acid
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ethyl 2-(2-oxo-3,4-dihydro-1H-quinazolin-4-yl)acetate
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ethyl (4R)-2-oxo-4,6-dipropyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488806
ethyl 2-[(2R)-3-oxopiperazin-2-yl]acetate
CID 730145
ethyl 2-(7-methoxy-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
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5-O-ethyl 3-O-methyl (4R)-4-cyclobutyl-2-methyl-1,4-dihydropyridine-3,5-dicarboxylate
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ethyl 2-(4-bromocyclohexyl)acetate
CID 54545940
ethyl 2-(1,3-dioxoinden-2-yl)acetate
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ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 92981422) is ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCOC(=O)C[C@@H]1NC(=O)NC=C1C(=O)OCC.
What is the InChIKey of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is RWHMXCGWYSAEHZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-3-17-9(14)5-8-7(10(15)18-4-2)6-12-11(16)13-8/h6,8H,3-5H2,1-2H3,(H2,12,13,16)/t8-/m0/s1.
What are the key properties of ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 256.26 g/mol, XLogP of 0.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-4-(2-ethoxy-2-oxoethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 92981422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).