2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C19H21BrN2O5S — CID 3238862

IUPAC2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-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)N2C1c1cc(Br)ccc1OC
InChIInChI=1S/C19H21BrN2O5S/c1-11-16(18(24)27-8-7-25-2)17(13-10-12(20)4-5-14(13)26-3)22-15(23)6-9-28-19(22)21-11/h4-5,10,17H,6-9H2,1-3H3
InChIKeyCDBOZGDIIKXTDS-UHFFFAOYSA-N
MW469.36 g/mol
LogP3.30
Rot. Bonds6

About 2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3238862) has the molecular formula C19H21BrN2O5S and a molecular weight of 469.36 g/mol. Its IUPAC name is 2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3238862
Molecular FormulaC19H21BrN2O5S
Molecular Weight469.36 g/mol
Exact Mass468.04
IUPAC Name2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-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)N2C1c1cc(Br)ccc1OC
InChIInChI=1S/C19H21BrN2O5S/c1-11-16(18(24)27-8-7-25-2)17(13-10-12(20)4-5-14(13)26-3)22-15(23)6-9-28-19(22)21-11/h4-5,10,17H,6-9H2,1-3H3
InChIKeyCDBOZGDIIKXTDS-UHFFFAOYSA-N
XLogP3.30
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3238862) is 2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-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-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-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)N2C1c1cc(Br)ccc1OC.
What is the InChIKey of 2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is CDBOZGDIIKXTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O5S/c1-11-16(18(24)27-8-7-25-2)17(13-10-12(20)4-5-14(13)26-3)22-15(23)6-9-28-19(22)21-11/h4-5,10,17H,6-9H2,1-3H3.
What are the key properties of 2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 469.36 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3238862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).