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

C21H26N2O5S — CID 1033218

IUPAC2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-12(2)11-28-20(25)18-13(3)22-21-23(17(24)8-9-29-21)19(18)14-6-7-15(26-4)16(10-14)27-5/h6-7,10,12,19H,8-9,11H2,1-5H3/t19-/m1/s1
InChIKeyXWSNYKGSCQOEMQ-LJQANCHMSA-N
MW418.52 g/mol
LogP3.55
Rot. Bonds6

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

2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 1033218) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID1033218
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC Name2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC
InChIInChI=1S/C21H26N2O5S/c1-12(2)11-28-20(25)18-13(3)22-21-23(17(24)8-9-29-21)19(18)14-6-7-15(26-4)16(10-14)27-5/h6-7,10,12,19H,8-9,11H2,1-5H3/t19-/m1/s1
InChIKeyXWSNYKGSCQOEMQ-LJQANCHMSA-N
XLogP3.55
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (6S)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7079999
methyl 6-[3-methoxy-4-(2-methylpropoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4053777
2-methylpropyl (6S)-6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 2056417
2-methylpropyl (6S)-6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 7121929
2-methylpropyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4193256
ethyl (6S)-6-(4-acetyloxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 1116450
2-methylpropyl 6-[4-(2-amino-2-oxoethoxy)phenyl]-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3300911
2-methylpropyl 6-(4-acetyloxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3768995
propan-2-yl 6-(3-methoxy-4-prop-2-enoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3300720
methyl 6-(4-acetyloxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3487283
2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5096473
prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3687063

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 1033218) is 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COc1ccc([C@@H]2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1OC.
What is the InChIKey of 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is XWSNYKGSCQOEMQ-LJQANCHMSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-12(2)11-28-20(25)18-13(3)22-21-23(17(24)8-9-29-21)19(18)14-6-7-15(26-4)16(10-14)27-5/h6-7,10,12,19H,8-9,11H2,1-5H3/t19-/m1/s1.
What are the key properties of 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 418.52 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (6R)-6-(3,4-dimethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 1033218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).