8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

C18H29N3O4S — CID 90572733

IUPAC8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCCOC(CNC(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1)OCC
InChIInChI=1S/C18H29N3O4S/c1-6-24-15(25-7-2)9-19-16(23)12-10-21-14(22)8-13(18(3,4)5)20-17(21)26-11-12/h8,12,15H,6-7,9-11H2,1-5H3,(H,19,23)
InChIKeyFMJILRZABJLVIQ-UHFFFAOYSA-N
MW383.51 g/mol
LogP1.78
Rot. Bonds7

About 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide

8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (PubChem CID 90572733) has the molecular formula C18H29N3O4S and a molecular weight of 383.51 g/mol. Its IUPAC name is 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.

Molecular Properties

Compound Name8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
PubChem CID90572733
Molecular FormulaC18H29N3O4S
Molecular Weight383.51 g/mol
Exact Mass383.19
IUPAC Name8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide
SMILESCCOC(CNC(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1)OCC
InChIInChI=1S/C18H29N3O4S/c1-6-24-15(25-7-2)9-19-16(23)12-10-21-14(22)8-13(18(3,4)5)20-17(21)26-11-12/h8,12,15H,6-7,9-11H2,1-5H3,(H,19,23)
InChIKeyFMJILRZABJLVIQ-UHFFFAOYSA-N
XLogP1.78
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.51
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The IUPAC name of 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide (CID 90572733) is 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide.
What is the SMILES notation for 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The canonical SMILES for 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is CCOC(CNC(=O)C1CSc2nc(C(C)(C)C)cc(=O)n2C1)OCC.
What is the InChIKey of 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
The InChIKey is FMJILRZABJLVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O4S/c1-6-24-15(25-7-2)9-19-16(23)12-10-21-14(22)8-13(18(3,4)5)20-17(21)26-11-12/h8,12,15H,6-7,9-11H2,1-5H3,(H,19,23).
What are the key properties of 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide?
8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide has a molecular weight of 383.51 g/mol, XLogP of 1.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-N-(2,2-diethoxyethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-3-carboxamide is sourced from PubChem (CID 90572733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).