ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate

C17H21BrN2O3 — CID 11944222

IUPACethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@@H]1c1ccccc1Br
InChIInChI=1S/C17H21BrN2O3/c1-5-23-16(21)14-11(4)20(10(2)3)17(22)19-15(14)12-8-6-7-9-13(12)18/h6-10,15H,5H2,1-4H3,(H,19,22)/t15-/m1/s1
InChIKeyLBNBLHRTBQKPEZ-OAHLLOKOSA-N
MW381.27 g/mol
LogP3.76
Rot. Bonds4

About ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate

ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 11944222) has the molecular formula C17H21BrN2O3 and a molecular weight of 381.27 g/mol. Its IUPAC name is ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
PubChem CID11944222
Molecular FormulaC17H21BrN2O3
Molecular Weight381.27 g/mol
Exact Mass380.07
IUPAC Nameethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@@H]1c1ccccc1Br
InChIInChI=1S/C17H21BrN2O3/c1-5-23-16(21)14-11(4)20(10(2)3)17(22)19-15(14)12-8-6-7-9-13(12)18/h6-10,15H,5H2,1-4H3,(H,19,22)/t15-/m1/s1
InChIKeyLBNBLHRTBQKPEZ-OAHLLOKOSA-N
XLogP3.76
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.27
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

ethyl (6R)-6-(2-bromophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449390
2-methoxyethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449177
2-methoxyethyl (6S)-4-methyl-2-oxo-3-propan-2-yl-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 9449199
ethyl (6S)-4-methyl-6-(4-nitrophenyl)-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 11944220
ethyl 6-(2-methoxyphenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2864928
ethyl (6S)-3-cyclopropyl-4-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
CID 8651050
ethyl (6S)-6-(2-chlorophenyl)-4-methyl-2-oxo-3-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 989615
ethyl (6S)-6-(2-chlorophenyl)-3-[(2S)-1-methoxypropan-2-yl]-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 9449466
2-methoxyethyl (6S)-6-(4-chlorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449184
ethyl 6-(2-fluorophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 614962
ethyl (6S)-3,4-dimethyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 721516
methyl (6S)-6-(3-bromo-4-fluorophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate
CID 9449173

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate (CID 11944222) is ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(C(C)C)C(=O)N[C@@H]1c1ccccc1Br.
What is the InChIKey of ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LBNBLHRTBQKPEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H21BrN2O3/c1-5-23-16(21)14-11(4)20(10(2)3)17(22)19-15(14)12-8-6-7-9-13(12)18/h6-10,15H,5H2,1-4H3,(H,19,22)/t15-/m1/s1.
What are the key properties of ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 381.27 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-(2-bromophenyl)-4-methyl-2-oxo-3-propan-2-yl-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 11944222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).