methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C17H21BrN2O5 — CID 2221662

IUPACmethyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=O)N(CC)C(C)=C2C(=O)OC)cc(Br)c1O
InChIInChI=1S/C17H21BrN2O5/c1-5-20-9(3)13(16(22)24-4)14(19-17(20)23)10-7-11(18)15(21)12(8-10)25-6-2/h7-8,14,21H,5-6H2,1-4H3,(H,19,23)/t14-/m1/s1
InChIKeyIFUKTEYUPRKVKY-CQSZACIVSA-N
MW413.27 g/mol
LogP3.09
Rot. Bonds5

About methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 2221662) has the molecular formula C17H21BrN2O5 and a molecular weight of 413.27 g/mol. Its IUPAC name is methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID2221662
Molecular FormulaC17H21BrN2O5
Molecular Weight413.27 g/mol
Exact Mass412.06
IUPAC Namemethyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOc1cc([C@H]2NC(=O)N(CC)C(C)=C2C(=O)OC)cc(Br)c1O
InChIInChI=1S/C17H21BrN2O5/c1-5-20-9(3)13(16(22)24-4)14(19-17(20)23)10-7-11(18)15(21)12(8-10)25-6-2/h7-8,14,21H,5-6H2,1-4H3,(H,19,23)/t14-/m1/s1
InChIKeyIFUKTEYUPRKVKY-CQSZACIVSA-N
XLogP3.09
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.27
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

methyl (4R)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1347807
methyl (4S)-4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7500314
methyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-2-oxo-6-propan-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 110845903
cyclopentyl 6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864495
cyclopentyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 7108825
ethyl (6S)-6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1050039
6-(3-bromo-4-hydroxy-5-methoxyphenyl)-3-(carboxymethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylic acid
CID 69128249
methyl (6S)-6-(3-bromo-4,5-dihydroxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1310348
methyl (6S)-6-(4-chlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 694303
methyl 6-(3,4-dichlorophenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17476927
methyl (6R)-6-[4-(difluoromethoxy)-3,5-dimethylphenyl]-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8822080
methyl 3-benzyl-6-(3-ethoxy-4-phenylmethoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 23825882

Frequently Asked Questions

What is the IUPAC name of methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 2221662) is methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOc1cc([C@H]2NC(=O)N(CC)C(C)=C2C(=O)OC)cc(Br)c1O.
What is the InChIKey of methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is IFUKTEYUPRKVKY-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21BrN2O5/c1-5-20-9(3)13(16(22)24-4)14(19-17(20)23)10-7-11(18)15(21)12(8-10)25-6-2/h7-8,14,21H,5-6H2,1-4H3,(H,19,23)/t14-/m1/s1.
What are the key properties of methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 413.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R)-6-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-ethyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 2221662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).