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

C21H26N2O4S — CID 5157884

IUPACmethyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCCCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C21H26N2O4S/c1-4-5-6-12-27-16-9-7-15(8-10-16)19-18(20(25)26-3)14(2)22-21-23(19)17(24)11-13-28-21/h7-10,19H,4-6,11-13H2,1-3H3
InChIKeyKMRCXDJHBNDOAA-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.08
Rot. Bonds7

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

methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (PubChem CID 5157884) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
PubChem CID5157884
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Namemethyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
SMILESCCCCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1
InChIInChI=1S/C21H26N2O4S/c1-4-5-6-12-27-16-9-7-15(8-10-16)19-18(20(25)26-3)14(2)22-21-23(19)17(24)11-13-28-21/h7-10,19H,4-6,11-13H2,1-3H3
InChIKeyKMRCXDJHBNDOAA-UHFFFAOYSA-N
XLogP4.08
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.08
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-methylpropyl 8-methyl-4-oxo-6-(4-propoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 5096473
methyl 6-(4-chlorophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3095873
2-methoxyethyl 6-(4-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3152795
prop-2-enyl 6-(4-butoxy-3-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3687063
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
propan-2-yl 6-(4-butoxy-3-ethoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3303341
methyl 6-(2-methoxyphenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 44614913
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
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
methyl 6-(3-bromophenyl)-8-methyl-4-oxo-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate
CID 3282786
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

Frequently Asked Questions

What is the IUPAC name of methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The IUPAC name of methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate (CID 5157884) is methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate.
What is the SMILES notation for methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The canonical SMILES for methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is CCCCCOc1ccc(C2C(C(=O)OC)=C(C)N=C3SCCC(=O)N32)cc1.
What is the InChIKey of methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
The InChIKey is KMRCXDJHBNDOAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-4-5-6-12-27-16-9-7-15(8-10-16)19-18(20(25)26-3)14(2)22-21-23(19)17(24)11-13-28-21/h7-10,19H,4-6,11-13H2,1-3H3.
What are the key properties of methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate?
methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate has a molecular weight of 402.52 g/mol, XLogP of 4.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methyl-4-oxo-6-(4-pentoxyphenyl)-3,6-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carboxylate is sourced from PubChem (CID 5157884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).