2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

C14H17BrN2O4S — CID 8862895

IUPAC2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Br)cs1
InChIInChI=1S/C14H17BrN2O4S/c1-8-11(13(18)21-5-4-20-3)12(16-14(19)17(8)2)10-6-9(15)7-22-10/h6-7,12H,4-5H2,1-3H3,(H,16,19)/t12-/m0/s1
InChIKeyBNFJBHGHMPMMRF-LBPRGKRZSA-N
MW389.27 g/mol
LogP2.67
Rot. Bonds5

About 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate

2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 8862895) has the molecular formula C14H17BrN2O4S and a molecular weight of 389.27 g/mol. Its IUPAC name is 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
PubChem CID8862895
Molecular FormulaC14H17BrN2O4S
Molecular Weight389.27 g/mol
Exact Mass388.01
IUPAC Name2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Br)cs1
InChIInChI=1S/C14H17BrN2O4S/c1-8-11(13(18)21-5-4-20-3)12(16-14(19)17(8)2)10-6-9(15)7-22-10/h6-7,12H,4-5H2,1-3H3,(H,16,19)/t12-/m0/s1
InChIKeyBNFJBHGHMPMMRF-LBPRGKRZSA-N
XLogP2.67
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.27
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

2-methoxyethyl 4-(4-bromothiophen-2-yl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 17472002
2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
CID 8822651
ethyl (6R)-6-(4-bromothiophen-2-yl)-3-cyclopropyl-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9086172
methyl (6S)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8864334
2-methoxyethyl (6S)-6-(3,4-difluorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8862926
2-methoxyethyl (6R)-6-(2-chlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2166543
2-methoxyethyl (6S)-3,4-dimethyl-2-oxo-6-(4-phenylphenyl)-1,6-dihydropyrimidine-5-carboxylate
CID 9449409
ethyl 6-(5-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 17469868
2-methoxyethyl (6R)-6-(2,3-dichlorophenyl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 9449417
2-phenylethyl 3,4-dimethyl-6-(5-methylthiophen-2-yl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3786544
methyl (6R)-6-(4-bromothiophen-2-yl)-3-ethyl-4-methyl-2-sulfanylidene-1,6-dihydropyrimidine-5-carboxylate
CID 8822121
2-methoxyethyl 3,4-dimethyl-6-(2-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 3122584

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate (CID 8862895) is 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1cc(Br)cs1.
What is the InChIKey of 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
The InChIKey is BNFJBHGHMPMMRF-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17BrN2O4S/c1-8-11(13(18)21-5-4-20-3)12(16-14(19)17(8)2)10-6-9(15)7-22-10/h6-7,12H,4-5H2,1-3H3,(H,16,19)/t12-/m0/s1.
What are the key properties of 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate?
2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 389.27 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (6R)-6-(4-bromothiophen-2-yl)-3,4-dimethyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 8862895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).