methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C9H13BrN2O3 — CID 7200359

IUPACmethyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC[C@@H]1NC(=O)NC(CBr)=C1C(=O)OC
InChIInChI=1S/C9H13BrN2O3/c1-3-5-7(8(13)15-2)6(4-10)12-9(14)11-5/h5H,3-4H2,1-2H3,(H2,11,12,14)/t5-/m0/s1
InChIKeyHEDKQCDXQIMDBB-YFKPBYRVSA-N
MW277.12 g/mol
LogP0.90
Rot. Bonds3

About methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7200359) has the molecular formula C9H13BrN2O3 and a molecular weight of 277.12 g/mol. Its IUPAC name is methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7200359
Molecular FormulaC9H13BrN2O3
Molecular Weight277.12 g/mol
Exact Mass276.01
IUPAC Namemethyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCC[C@@H]1NC(=O)NC(CBr)=C1C(=O)OC
InChIInChI=1S/C9H13BrN2O3/c1-3-5-7(8(13)15-2)6(4-10)12-9(14)11-5/h5H,3-4H2,1-2H3,(H2,11,12,14)/t5-/m0/s1
InChIKeyHEDKQCDXQIMDBB-YFKPBYRVSA-N
XLogP0.90
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.12
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-(bromomethyl)-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2778109
ethyl (4S)-6-(butanoyloxymethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7796836
methyl 4-ethyl-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 89362086
ethyl (4S)-6-[(4-bromobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7783545
ethyl (4R)-4-ethyl-2-oxo-6-(1H-pyrrole-2-carbonyloxymethyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 8548983
ethyl (4R)-4-ethyl-6-(morpholin-4-ylmethyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 31489643
ethyl (4S)-6-[[(2S,6S)-2,6-dimethylmorpholin-4-yl]methyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 129419939
ethyl 6-[(5-bromofuran-2-carbonyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18777672
ethyl (4S)-6-[(4-acetamidobenzoyl)oxymethyl]-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7949918
ethyl 4-ethyl-2-oxo-6-[(2,4,6-trimethylphenyl)sulfanylmethyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 18206280
ethyl 4-ethyl-2-oxo-6-[(1-phenylethylamino)methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate;hydrochloride
CID 167885963
ethyl (4R)-2-oxo-4,6-dipropyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 93488806

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7200359) is methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CC[C@@H]1NC(=O)NC(CBr)=C1C(=O)OC.
What is the InChIKey of methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is HEDKQCDXQIMDBB-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H13BrN2O3/c1-3-5-7(8(13)15-2)6(4-10)12-9(14)11-5/h5H,3-4H2,1-2H3,(H2,11,12,14)/t5-/m0/s1.
What are the key properties of methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 277.12 g/mol, XLogP of 0.90, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-6-(bromomethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7200359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).