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

C19H21BrN2O4S — CID 3674500

IUPACpropan-2-yl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21
InChIInChI=1S/C19H21BrN2O4S/c1-10(2)26-18(24)16-11(3)21-19-22(15(23)7-8-27-19)17(16)13-9-12(20)5-6-14(13)25-4/h5-6,9-10,17H,7-8H2,1-4H3
InChIKeyZDGCHUSHQDVLSF-UHFFFAOYSA-N
MW453.36 g/mol
LogP4.06
Rot. Bonds4

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

propan-2-yl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3674500) has the molecular formula C19H21BrN2O4S and a molecular weight of 453.36 g/mol. Its IUPAC name is propan-2-yl 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 Namepropan-2-yl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3674500
Molecular FormulaC19H21BrN2O4S
Molecular Weight453.36 g/mol
Exact Mass452.04
IUPAC Namepropan-2-yl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21
InChIInChI=1S/C19H21BrN2O4S/c1-10(2)26-18(24)16-11(3)21-19-22(15(23)7-8-27-19)17(16)13-9-12(20)5-6-14(13)25-4/h5-6,9-10,17H,7-8H2,1-4H3
InChIKeyZDGCHUSHQDVLSF-UHFFFAOYSA-N
XLogP4.06
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 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 propan-2-yl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 3674500) is propan-2-yl 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 propan-2-yl 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 propan-2-yl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COc1ccc(Br)cc1C1C(C(=O)OC(C)C)=C(C)N=C2SCCC(=O)N21.
What is the InChIKey of propan-2-yl 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 ZDGCHUSHQDVLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O4S/c1-10(2)26-18(24)16-11(3)21-19-22(15(23)7-8-27-19)17(16)13-9-12(20)5-6-14(13)25-4/h5-6,9-10,17H,7-8H2,1-4H3.
What are the key properties of propan-2-yl 6-(5-bromo-2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
propan-2-yl 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 453.36 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 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 3674500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).