2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

C15H19BrN2O4S — CID 8822651

IUPAC2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C15H19BrN2O4S/c1-9-12(14(19)22-6-5-21-4)13(11-7-10(16)8-23-11)18(3)15(20)17(9)2/h7-8,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyDLZREPCODXOFJD-CYBMUJFWSA-N
MW403.30 g/mol
LogP3.01
Rot. Bonds5

About 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate

2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (PubChem CID 8822651) has the molecular formula C15H19BrN2O4S and a molecular weight of 403.30 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
PubChem CID8822651
Molecular FormulaC15H19BrN2O4S
Molecular Weight403.30 g/mol
Exact Mass402.02
IUPAC Name2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate
SMILESCOCCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@@H]1c1cc(Br)cs1
InChIInChI=1S/C15H19BrN2O4S/c1-9-12(14(19)22-6-5-21-4)13(11-7-10(16)8-23-11)18(3)15(20)17(9)2/h7-8,13H,5-6H2,1-4H3/t13-/m1/s1
InChIKeyDLZREPCODXOFJD-CYBMUJFWSA-N
XLogP3.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.30
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate (CID 8822651) is 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is COCCOC(=O)C1=C(C)N(C)C(=O)N(C)[C@@H]1c1cc(Br)cs1.
What is the InChIKey of 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
The InChIKey is DLZREPCODXOFJD-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19BrN2O4S/c1-9-12(14(19)22-6-5-21-4)13(11-7-10(16)8-23-11)18(3)15(20)17(9)2/h7-8,13H,5-6H2,1-4H3/t13-/m1/s1.
What are the key properties of 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate?
2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate has a molecular weight of 403.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl (4S)-4-(4-bromothiophen-2-yl)-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxylate is sourced from PubChem (CID 8822651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).