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

C22H28N2O4S — CID 5096473

IUPAC2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C22H28N2O4S/c1-5-11-27-17-8-6-16(7-9-17)20-19(21(26)28-13-14(2)3)15(4)23-22-24(20)18(25)10-12-29-22/h6-9,14,20H,5,10-13H2,1-4H3
InChIKeyOXXYYMDCQNPINN-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.32
Rot. Bonds7

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

2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5096473) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID5096473
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Name2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C22H28N2O4S/c1-5-11-27-17-8-6-16(7-9-17)20-19(21(26)28-13-14(2)3)15(4)23-22-24(20)18(25)10-12-29-22/h6-9,14,20H,5,10-13H2,1-4H3
InChIKeyOXXYYMDCQNPINN-UHFFFAOYSA-N
XLogP4.32
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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 (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-acetyloxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3768995
2-methylpropyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 4193256
methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5157884
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
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 6-(4-iodophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3671650
ethyl (6R)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 6967386
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
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
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5096473) is 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCCOc1ccc(C2C(C(=O)OCC(C)C)=C(C)N=C3SCCC(=O)N32)cc1.
What is the InChIKey of 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is OXXYYMDCQNPINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-5-11-27-17-8-6-16(7-9-17)20-19(21(26)28-13-14(2)3)15(4)23-22-24(20)18(25)10-12-29-22/h6-9,14,20H,5,10-13H2,1-4H3.
What are the key properties of 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 5096473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).