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

C17H21BrN2O4 — CID 7088787

IUPACbutyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H21BrN2O4/c1-4-5-8-24-16(21)14-10(2)19-17(22)20-15(14)11-6-7-13(23-3)12(18)9-11/h6-7,9,15H,4-5,8H2,1-3H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyAURRJALRYWFSIJ-HNNXBMFYSA-N
MW397.27 g/mol
LogP3.43
Rot. Bonds6

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

butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 7088787) has the molecular formula C17H21BrN2O4 and a molecular weight of 397.27 g/mol. Its IUPAC name is butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Namebutyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID7088787
Molecular FormulaC17H21BrN2O4
Molecular Weight397.27 g/mol
Exact Mass396.07
IUPAC Namebutyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
SMILESCCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC)c(Br)c1
InChIInChI=1S/C17H21BrN2O4/c1-4-5-8-24-16(21)14-10(2)19-17(22)20-15(14)11-6-7-13(23-3)12(18)9-11/h6-7,9,15H,4-5,8H2,1-3H3,(H2,19,20,22)/t15-/m0/s1
InChIKeyAURRJALRYWFSIJ-HNNXBMFYSA-N
XLogP3.43
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 4-(3,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3466442
methyl 4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3103125
butyl 4-(2,5-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855107
butyl 4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855878
pentyl (4R)-4-(4-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7308296
butyl 4-(4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2855343
butyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7451999
pentyl (4R)-4-(3-bromophenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7071687
butyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7093845
butyl (4S)-4-(2-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7452009
butyl (4S)-6-methyl-2-oxo-4-(4-propoxyphenyl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7073454
ethyl (4S)-4-(3-hydroxy-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 834816

Frequently Asked Questions

What is the IUPAC name of butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 7088787) is butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCCOC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(OC)c(Br)c1.
What is the InChIKey of butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is AURRJALRYWFSIJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21BrN2O4/c1-4-5-8-24-16(21)14-10(2)19-17(22)20-15(14)11-6-7-13(23-3)12(18)9-11/h6-7,9,15H,4-5,8H2,1-3H3,(H2,19,20,22)/t15-/m0/s1.
What are the key properties of butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate?
butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 397.27 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S)-4-(3-bromo-4-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 7088787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).