2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C18H19BrN2O4S — CID 3243212

IUPAC2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(Br)c1
InChIInChI=1S/C18H19BrN2O4S/c1-11-15(17(23)25-8-7-24-2)16(12-4-3-5-13(19)10-12)21-14(22)6-9-26-18(21)20-11/h3-5,10,16H,6-9H2,1-2H3
InChIKeySVOUKSCRRNDYMR-UHFFFAOYSA-N
MW439.33 g/mol
LogP3.29
Rot. Bonds5

About 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3243212) has the molecular formula C18H19BrN2O4S and a molecular weight of 439.33 g/mol. Its IUPAC name is 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3243212
Molecular FormulaC18H19BrN2O4S
Molecular Weight439.33 g/mol
Exact Mass438.02
IUPAC Name2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(Br)c1
InChIInChI=1S/C18H19BrN2O4S/c1-11-15(17(23)25-8-7-24-2)16(12-4-3-5-13(19)10-12)21-14(22)6-9-26-18(21)20-11/h3-5,10,16H,6-9H2,1-2H3
InChIKeySVOUKSCRRNDYMR-UHFFFAOYSA-N
XLogP3.29
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.33
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3243212) is 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cccc(Br)c1.
What is the InChIKey of 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is SVOUKSCRRNDYMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrN2O4S/c1-11-15(17(23)25-8-7-24-2)16(12-4-3-5-13(19)10-12)21-14(22)6-9-26-18(21)20-11/h3-5,10,16H,6-9H2,1-2H3.
What are the key properties of 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 439.33 g/mol, XLogP of 3.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3243212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).