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

C17H17BrN2O3S — CID 6967386

IUPACethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)8-9-24-17)15(14)11-4-6-12(18)7-5-11/h4-7,15H,3,8-9H2,1-2H3/t15-/m1/s1
InChIKeyWLHSHOJSALOHQR-OAHLLOKOSA-N
MW409.31 g/mol
LogP3.66
Rot. Bonds3

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

ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 6967386) has the molecular formula C17H17BrN2O3S and a molecular weight of 409.31 g/mol. Its IUPAC name is ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID6967386
Molecular FormulaC17H17BrN2O3S
Molecular Weight409.31 g/mol
Exact Mass408.01
IUPAC Nameethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)8-9-24-17)15(14)11-4-6-12(18)7-5-11/h4-7,15H,3,8-9H2,1-2H3/t15-/m1/s1
InChIKeyWLHSHOJSALOHQR-OAHLLOKOSA-N
XLogP3.66
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 6-(4-iodophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3671650
ethyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5047144
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
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
ethyl (6R)-8-methyl-4-oxo-6-thiophen-2-yl-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 789668
ethyl 8-methyl-6-(3-methylthiophen-2-yl)-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 660234
2-methoxyethyl 6-(4-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3152795
ethyl 7-methyl-5-(4-methylphenyl)-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 2885717
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-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4193256
2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3690534
methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3095873

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 6967386) is ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCOC(=O)C1=C(C)N=C2SCCC(=O)N2[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is WLHSHOJSALOHQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H17BrN2O3S/c1-3-23-16(22)14-10(2)19-17-20(13(21)8-9-24-17)15(14)11-4-6-12(18)7-5-11/h4-7,15H,3,8-9H2,1-2H3/t15-/m1/s1.
What are the key properties of ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 409.31 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 6967386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).