2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

C17H21BrN2O4S — CID 2898289

IUPAC2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OC
InChIInChI=1S/C17H21BrN2O4S/c1-4-25-8-7-24-16(21)14-10(2)19-17(22)20-15(14)12-9-11(18)5-6-13(12)23-3/h5-6,9,15H,4,7-8H2,1-3H3,(H2,19,20,22)
InChIKeyFXKJNZCQZIPJDH-UHFFFAOYSA-N
MW429.34 g/mol
LogP3.38
Rot. Bonds7

About 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate

2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 2898289) has the molecular formula C17H21BrN2O4S and a molecular weight of 429.34 g/mol. Its IUPAC name is 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID2898289
Molecular FormulaC17H21BrN2O4S
Molecular Weight429.34 g/mol
Exact Mass428.04
IUPAC Name2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCSCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OC
InChIInChI=1S/C17H21BrN2O4S/c1-4-25-8-7-24-16(21)14-10(2)19-17(22)20-15(14)12-9-11(18)5-6-13(12)23-3/h5-6,9,15H,4,7-8H2,1-3H3,(H2,19,20,22)
InChIKeyFXKJNZCQZIPJDH-UHFFFAOYSA-N
XLogP3.38
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (4R)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1068410
benzyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110844560
methyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2906910
2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2872889
ethyl (4R)-4-(5-bromo-2-ethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1242136
2-ethylsulfanylethyl 4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855441
2-ethylsulfanylethyl (4S)-4-(3-methoxy-4-propoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7316034
2-ethylsulfanylethyl (4S)-6-methyl-4-(2-methylphenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7112442
propan-2-yl (4S)-4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1039619
ethyl (4S)-4-(5-chloro-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 893219
2-ethoxyethyl (4S)-4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7088809
2-ethoxyethyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103224

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 2898289) is 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCSCCOC(=O)C1=C(C)NC(=O)NC1c1cc(Br)ccc1OC.
What is the InChIKey of 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is FXKJNZCQZIPJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN2O4S/c1-4-25-8-7-24-16(21)14-10(2)19-17(22)20-15(14)12-9-11(18)5-6-13(12)23-3/h5-6,9,15H,4,7-8H2,1-3H3,(H2,19,20,22).
What are the key properties of 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 429.34 g/mol, XLogP of 3.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanylethyl 4-(5-bromo-2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 2898289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).