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

C21H26N2O4S — CID 3690534

IUPAC2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N2O4S/c1-13(2)15-5-7-16(8-6-15)19-18(20(25)27-11-10-26-4)14(3)22-21-23(19)17(24)9-12-28-21/h5-8,13,19H,9-12H2,1-4H3
InChIKeyXFZHGNBAZHHHAN-UHFFFAOYSA-N
MW402.52 g/mol
LogP3.65
Rot. Bonds6

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

2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 3690534) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is 2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Name2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID3690534
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCOCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(C)C)cc1
InChIInChI=1S/C21H26N2O4S/c1-13(2)15-5-7-16(8-6-15)19-18(20(25)27-11-10-26-4)14(3)22-21-23(19)17(24)9-12-28-21/h5-8,13,19H,9-12H2,1-4H3
InChIKeyXFZHGNBAZHHHAN-UHFFFAOYSA-N
XLogP3.65
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 6-(4-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3152795
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-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)-6-(4-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 6967386
ethyl 6-(4-iodophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3671650
methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3095873
2-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5096473
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-methoxyethyl 8-methyl-6-[4-[(4-propan-2-ylphenyl)carbamoylamino]phenyl]-2,3,4,6-tetrahydropyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3591754
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-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
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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of 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) is 2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for 2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for 2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is COCCOC(=O)C1=C(C)N=C2SCCC(=O)N2C1c1ccc(C(C)C)cc1.
What is the InChIKey of 2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is XFZHGNBAZHHHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-13(2)15-5-7-16(8-6-15)19-18(20(25)27-11-10-26-4)14(3)22-21-23(19)17(24)9-12-28-21/h5-8,13,19H,9-12H2,1-4H3.
What are the key properties of 2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 8-methyl-4-oxo-6-(4-propan-2-ylphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 3690534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).