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

C20H22N2O6S — CID 3239258

IUPACmethyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O
InChIInChI=1S/C20H22N2O6S/c1-5-27-15-10-13(6-7-14(15)28-12(3)23)18-17(19(25)26-4)11(2)21-20-22(18)16(24)8-9-29-20/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyQQHQQMMGPNQDLC-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.83
Rot. Bonds5

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

methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3239258) has the molecular formula C20H22N2O6S and a molecular weight of 418.47 g/mol. Its IUPAC name is methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3239258
Molecular FormulaC20H22N2O6S
Molecular Weight418.47 g/mol
Exact Mass418.12
IUPAC Namemethyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOc1cc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O
InChIInChI=1S/C20H22N2O6S/c1-5-27-15-10-13(6-7-14(15)28-12(3)23)18-17(19(25)26-4)11(2)21-20-22(18)16(24)8-9-29-20/h6-7,10,18H,5,8-9H2,1-4H3
InChIKeyQQHQQMMGPNQDLC-UHFFFAOYSA-N
XLogP2.83
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3239258) is methyl 6-(4-acetyloxy-3-ethoxyphenyl)-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-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOc1cc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)ccc1OC(C)=O.
What is the InChIKey of methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is QQHQQMMGPNQDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O6S/c1-5-27-15-10-13(6-7-14(15)28-12(3)23)18-17(19(25)26-4)11(2)21-20-22(18)16(24)8-9-29-20/h6-7,10,18H,5,8-9H2,1-4H3.
What are the key properties of methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 418.47 g/mol, XLogP of 2.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-acetyloxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3239258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).