7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate

C19H17FN2O5S — CID 2981354

IUPAC7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O5S/c1-4-27-18(25)15-10(2)21-19-22(14(23)9-13(28-19)17(24)26-3)16(15)11-5-7-12(20)8-6-11/h5-9,16H,4H2,1-3H3
InChIKeyHAGMYIYXKZBRNN-UHFFFAOYSA-N
MW404.42 g/mol
LogP2.71
Rot. Bonds4

About 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate

7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate (PubChem CID 2981354) has the molecular formula C19H17FN2O5S and a molecular weight of 404.42 g/mol. Its IUPAC name is 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate.

Molecular Properties

Compound Name7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
PubChem CID2981354
Molecular FormulaC19H17FN2O5S
Molecular Weight404.42 g/mol
Exact Mass404.08
IUPAC Name7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate
SMILESCCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(F)cc1
InChIInChI=1S/C19H17FN2O5S/c1-4-27-18(25)15-10(2)21-19-22(14(23)9-13(28-19)17(24)26-3)16(15)11-5-7-12(20)8-6-11/h5-9,16H,4H2,1-3H3
InChIKeyHAGMYIYXKZBRNN-UHFFFAOYSA-N
XLogP2.71
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The IUPAC name of 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate (CID 2981354) is 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate.
What is the SMILES notation for 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The canonical SMILES for 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate is CCOC(=O)C1=C(C)N=C2SC(C(=O)OC)=CC(=O)N2C1c1ccc(F)cc1.
What is the InChIKey of 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
The InChIKey is HAGMYIYXKZBRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN2O5S/c1-4-27-18(25)15-10(2)21-19-22(14(23)9-13(28-19)17(24)26-3)16(15)11-5-7-12(20)8-6-11/h5-9,16H,4H2,1-3H3.
What are the key properties of 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate?
7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate has a molecular weight of 404.42 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-ethyl 2-O-methyl 6-(4-fluorophenyl)-8-methyl-4-oxo-6H-pyrimido[2,1-b][1,3]thiazine-2,7-dicarboxylate is sourced from PubChem (CID 2981354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).