methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

C17H17BrN2O4S — CID 3238157

IUPACmethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cc(Br)ccc1OC
InChIInChI=1S/C17H17BrN2O4S/c1-9-14(16(22)24-3)15(11-8-10(18)4-5-12(11)23-2)20-13(21)6-7-25-17(20)19-9/h4-5,8,15H,6-7H2,1-3H3
InChIKeyUJMMAXKIQSYHBV-UHFFFAOYSA-N
MW425.30 g/mol
LogP3.28
Rot. Bonds3

About methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate

methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3238157) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3238157
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Namemethyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cc(Br)ccc1OC
InChIInChI=1S/C17H17BrN2O4S/c1-9-14(16(22)24-3)15(11-8-10(18)4-5-12(11)23-2)20-13(21)6-7-25-17(20)19-9/h4-5,8,15H,6-7H2,1-3H3
InChIKeyUJMMAXKIQSYHBV-UHFFFAOYSA-N
XLogP3.28
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3238157) is methyl 6-(5-bromo-2-methoxyphenyl)-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-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1cc(Br)ccc1OC.
What is the InChIKey of methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is UJMMAXKIQSYHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-9-14(16(22)24-3)15(11-8-10(18)4-5-12(11)23-2)20-13(21)6-7-25-17(20)19-9/h4-5,8,15H,6-7H2,1-3H3.
What are the key properties of methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 425.30 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3238157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).