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

C20H24N2O5S — CID 3237388

IUPACmethyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC
InChIInChI=1S/C20H24N2O5S/c1-5-26-14-8-7-13(11-15(14)27-6-2)18-17(19(24)25-4)12(3)21-20-22(18)16(23)9-10-28-20/h7-8,11,18H,5-6,9-10H2,1-4H3
InChIKeyLMWGTQIBJBDMGN-UHFFFAOYSA-N
MW404.49 g/mol
LogP3.31
Rot. Bonds6

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

methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3237388) has the molecular formula C20H24N2O5S and a molecular weight of 404.49 g/mol. Its IUPAC name is methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3237388
Molecular FormulaC20H24N2O5S
Molecular Weight404.49 g/mol
Exact Mass404.14
IUPAC Namemethyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC
InChIInChI=1S/C20H24N2O5S/c1-5-26-14-8-7-13(11-15(14)27-6-2)18-17(19(24)25-4)12(3)21-20-22(18)16(23)9-10-28-20/h7-8,11,18H,5-6,9-10H2,1-4H3
InChIKeyLMWGTQIBJBDMGN-UHFFFAOYSA-N
XLogP3.31
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3237388) is methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1OCC.
What is the InChIKey of methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is LMWGTQIBJBDMGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O5S/c1-5-26-14-8-7-13(11-15(14)27-6-2)18-17(19(24)25-4)12(3)21-20-22(18)16(23)9-10-28-20/h7-8,11,18H,5-6,9-10H2,1-4H3.
What are the key properties of methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 404.49 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,4-diethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3237388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).