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

C26H28N2O6S — CID 3725253

IUPAC2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-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)N2C1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C26H28N2O6S/c1-17-23(25(30)33-13-12-31-2)24(28-22(29)11-14-35-26(28)27-17)19-9-10-20(21(15-19)32-3)34-16-18-7-5-4-6-8-18/h4-10,15,24H,11-14,16H2,1-3H3
InChIKeyILFVRCNOSVMPSZ-UHFFFAOYSA-N
MW496.59 g/mol
LogP4.11
Rot. Bonds9

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

2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3725253) has the molecular formula C26H28N2O6S and a molecular weight of 496.59 g/mol. Its IUPAC name is 2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3725253
Molecular FormulaC26H28N2O6S
Molecular Weight496.59 g/mol
Exact Mass496.17
IUPAC Name2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-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)N2C1c1ccc(OCc2ccccc2)c(OC)c1
InChIInChI=1S/C26H28N2O6S/c1-17-23(25(30)33-13-12-31-2)24(28-22(29)11-14-35-26(28)27-17)19-9-10-20(21(15-19)32-3)34-16-18-7-5-4-6-8-18/h4-10,15,24H,11-14,16H2,1-3H3
InChIKeyILFVRCNOSVMPSZ-UHFFFAOYSA-N
XLogP4.11
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.59
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-methoxy-4-phenylmethoxyphenyl)-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-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3725253) is 2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-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-methoxy-4-phenylmethoxyphenyl)-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-methoxy-4-phenylmethoxyphenyl)-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)N2C1c1ccc(OCc2ccccc2)c(OC)c1.
What is the InChIKey of 2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is ILFVRCNOSVMPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O6S/c1-17-23(25(30)33-13-12-31-2)24(28-22(29)11-14-35-26(28)27-17)19-9-10-20(21(15-19)32-3)34-16-18-7-5-4-6-8-18/h4-10,15,24H,11-14,16H2,1-3H3.
What are the key properties of 2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 496.59 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3725253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).