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

C21H21BrN2O3 — CID 1217465

IUPACethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O3/c1-3-27-20(25)18-14(2)24(13-15-7-5-4-6-8-15)21(26)23-19(18)16-9-11-17(22)12-10-16/h4-12,19H,3,13H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyLRDUUTSTNJHIFG-IBGZPJMESA-N
MW429.31 g/mol
LogP4.55
Rot. Bonds5

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

ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 1217465) has the molecular formula C21H21BrN2O3 and a molecular weight of 429.31 g/mol. Its IUPAC name is ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID1217465
Molecular FormulaC21H21BrN2O3
Molecular Weight429.31 g/mol
Exact Mass428.07
IUPAC Nameethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C21H21BrN2O3/c1-3-27-20(25)18-14(2)24(13-15-7-5-4-6-8-15)21(26)23-19(18)16-9-11-17(22)12-10-16/h4-12,19H,3,13H2,1-2H3,(H,23,26)/t19-/m0/s1
InChIKeyLRDUUTSTNJHIFG-IBGZPJMESA-N
XLogP4.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1300178
ethyl 3-benzyl-6-(4-methoxycarbonylphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 4876075
ethyl (6S)-3-benzyl-4-methyl-6-(4-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1192383
3-[4-(3-benzyl-5-ethoxycarbonyl-4-methyl-2-oxo-1,6-dihydropyrimidin-6-yl)phenoxy]propanoic acid
CID 55833932
ethyl (6R)-6-(4-bromophenyl)-3-(2-hydroxyethyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 1279453
ethyl 3-ethyl-4-methyl-2-oxo-6-phenyl-1,6-dihydropyrimidine-5-carboxylate
CID 6613464
ethyl 3-benzyl-6-(4-chloro-3-nitrophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 18267495
ethyl 3-benzyl-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3095890
4-[(4-methyl-2-oxo-6-phenyl-5-phenylmethoxycarbonyl-1,6-dihydropyrimidin-3-yl)methyl]benzoic acid
CID 5461402
ethyl (6S)-6-(4-bromophenyl)-4-methyl-3-phenyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 1363356
ethyl 3-benzyl-6-(3-chloro-4-hydroxy-5-methoxyphenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 19656009
ethyl (6S)-3-benzyl-6-(4-methoxyphenyl)-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 2363809

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 1217465) is ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2ccccc2)C(=O)N[C@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is LRDUUTSTNJHIFG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21BrN2O3/c1-3-27-20(25)18-14(2)24(13-15-7-5-4-6-8-15)21(26)23-19(18)16-9-11-17(22)12-10-16/h4-12,19H,3,13H2,1-2H3,(H,23,26)/t19-/m0/s1.
What are the key properties of ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 429.31 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-3-benzyl-6-(4-bromophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 1217465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).