methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate

C21H25N3O4S — CID 90572779

IUPACmethyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)16-10-17(25)24-11-13(12-29-20(24)22-16)18(26)23(4)15-9-7-6-8-14(15)19(27)28-5/h6-10,13H,11-12H2,1-5H3
InChIKeyGWLMUPQQZYYUCL-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.71
Rot. Bonds3

About methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate

methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate (PubChem CID 90572779) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate
PubChem CID90572779
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Namemethyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate
SMILESCOC(=O)c1ccccc1N(C)C(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1
InChIInChI=1S/C21H25N3O4S/c1-21(2,3)16-10-17(25)24-11-13(12-29-20(24)22-16)18(26)23(4)15-9-7-6-8-14(15)19(27)28-5/h6-10,13H,11-12H2,1-5H3
InChIKeyGWLMUPQQZYYUCL-UHFFFAOYSA-N
XLogP2.71
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate with MolForge

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Related Compounds

8-tert-butyl-N-ethyl-N-(2-hydroxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572667
8-tert-butyl-3-(3,5-dimethylpiperidine-1-carbonyl)-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 90572692
8-tert-butyl-N-(4-methylpyrimidin-2-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572879
methyl 2-[(1-acetylazetidine-3-carbonyl)-methylamino]benzoate
CID 71785230
(3S)-8-tert-butyl-N-[2-(4-fluorophenoxy)ethyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 97105500
(3S)-8-tert-butyl-3-[4-(4-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 97105504
8-tert-butyl-N-(2-methylquinolin-5-yl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572954
N-(1,3-benzodioxol-5-ylmethyl)-8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572753
8-tert-butyl-3-[4-(pyridin-4-ylmethyl)piperazine-1-carbonyl]-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazin-6-one
CID 71802343
8-tert-butyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
CID 90572977
methyl 2-[methyl-(2-methylcyclopropanecarbonyl)amino]benzoate
CID 43409538
methyl 2-[cyclohex-3-ene-1-carbonyl(methyl)amino]benzoate
CID 43423118

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate?
The IUPAC name of methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate (CID 90572779) is methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate.
What is the SMILES notation for methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate?
The canonical SMILES for methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate is COC(=O)c1ccccc1N(C)C(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1.
What is the InChIKey of methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate?
The InChIKey is GWLMUPQQZYYUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-21(2,3)16-10-17(25)24-11-13(12-29-20(24)22-16)18(26)23(4)15-9-7-6-8-14(15)19(27)28-5/h6-10,13H,11-12H2,1-5H3.
What are the key properties of methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate?
methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate has a molecular weight of 415.52 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(8-tert-butyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carbonyl)-methylamino]benzoate is sourced from PubChem (CID 90572779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).