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

C26H28N2O5S — CID 5059723

IUPACpropan-2-yl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N2O5S/c1-16(2)33-25(30)23-17(3)27-26-28(22(29)12-13-34-26)24(23)19-10-11-20(21(14-19)31-4)32-15-18-8-6-5-7-9-18/h5-11,14,16,24H,12-13,15H2,1-4H3
InChIKeySFZIABQLDXSIHB-UHFFFAOYSA-N
MW480.59 g/mol
LogP4.88
Rot. Bonds7

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

propan-2-yl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5059723) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID5059723
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC Namepropan-2-yl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OCc1ccccc1
InChIInChI=1S/C26H28N2O5S/c1-16(2)33-25(30)23-17(3)27-26-28(22(29)12-13-34-26)24(23)19-10-11-20(21(14-19)31-4)32-15-18-8-6-5-7-9-18/h5-11,14,16,24H,12-13,15H2,1-4H3
InChIKeySFZIABQLDXSIHB-UHFFFAOYSA-N
XLogP4.88
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5059723) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COc1cc(C2C(C(=O)OC(C)C)=C(C)N=C3SCCC(=O)N32)ccc1OCc1ccccc1.
What is the InChIKey of propan-2-yl 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 SFZIABQLDXSIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-16(2)33-25(30)23-17(3)27-26-28(22(29)12-13-34-26)24(23)19-10-11-20(21(14-19)31-4)32-15-18-8-6-5-7-9-18/h5-11,14,16,24H,12-13,15H2,1-4H3.
What are the key properties of propan-2-yl 6-(3-methoxy-4-phenylmethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
propan-2-yl 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 480.59 g/mol, XLogP of 4.88, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 5059723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).