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

C19H22N2O3S — CID 4598597

IUPACethyl 6-(4-ethylphenyl)-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)N2C1c1ccc(CC)cc1
InChIInChI=1S/C19H22N2O3S/c1-4-13-6-8-14(9-7-13)17-16(18(23)24-5-2)12(3)20-19-21(17)15(22)10-11-25-19/h6-9,17H,4-5,10-11H2,1-3H3
InChIKeyRELPQMZRWUWADF-UHFFFAOYSA-N
MW358.46 g/mol
LogP3.46
Rot. Bonds4

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

ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 4598597) has the molecular formula C19H22N2O3S and a molecular weight of 358.46 g/mol. Its IUPAC name is ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID4598597
Molecular FormulaC19H22N2O3S
Molecular Weight358.46 g/mol
Exact Mass358.14
IUPAC Nameethyl 6-(4-ethylphenyl)-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)N2C1c1ccc(CC)cc1
InChIInChI=1S/C19H22N2O3S/c1-4-13-6-8-14(9-7-13)17-16(18(23)24-5-2)12(3)20-19-21(17)15(22)10-11-25-19/h6-9,17H,4-5,10-11H2,1-3H3
InChIKeyRELPQMZRWUWADF-UHFFFAOYSA-N
XLogP3.46
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 4598597) is ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for ethyl 6-(4-ethylphenyl)-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)N2C1c1ccc(CC)cc1.
What is the InChIKey of ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is RELPQMZRWUWADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S/c1-4-13-6-8-14(9-7-13)17-16(18(23)24-5-2)12(3)20-19-21(17)15(22)10-11-25-19/h6-9,17H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 358.46 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(4-ethylphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 4598597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).