(3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C89H96F2N20O5S5 — CID 163575788

About (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

(3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 163575788) has the molecular formula C89H96F2N20O5S5 and a molecular weight of 1724.21 g/mol. Its IUPAC name is (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

• Compound Name: (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
• PubChem CID: 163575788
• Molecular Formula: C89H96F2N20O5S5
• Molecular Weight: 1724.21 g/mol
• Exact Mass: 1722.64
• IUPAC Name: (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
• SMILES: CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cn1.CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)C[C@@H](CF)CS3)cn1.CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)C[C@H](CF)CS3)cn1.C[C@@H]1CSc2nc(-c3ccc(C(C)(C)C)nc3)c(C#N)c(=O)n2C1.C[C@H]1CSc2nc(-c3ccc(C(C)(C)C)nc3)c(C#N)c(=O)n2C1
• InChI: InChI=1S/2C18H19FN4OS.2C18H20N4OS.C17H18N4OS/c2*1-18(2,3)14-5-4-12(8-21-14)15-13(7-20)16(24)23-9-11(6-19)10-25-17(23)22-15;2*1-11-9-22-16(23)13(7-19)15(21-17(22)24-10-11)12-5-6-14(20-8-12)18(2,3)4;1-17(2,3)13-6-5-11(10-19-13)14-12(9-18)15(22)21-7-4-8-23-16(21)20-14/h2*4-5,8,11H,6,9-10H2,1-3H3;2*5-6,8,11H,9-10H2,1-4H3;5-6,10H,4,7-8H2,1-3H3/t4*11-;/m1010./s1
• InChIKey: GDIUWWVHZIMQOT-GGPVTFAPSA-N
• XLogP: 15.73
• TPSA: 357.85 Ų
• H-Bond Acceptors: 30
• Rotatable Bonds: 7
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1724.21
LogP ≤ 5	15.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?

The IUPAC name of (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 163575788) is (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

What is the SMILES notation for (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?

The canonical SMILES for (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cn1.CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)C[C@@H](CF)CS3)cn1.CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)C[C@H](CF)CS3)cn1.C[C@@H]1CSc2nc(-c3ccc(C(C)(C)C)nc3)c(C#N)c(=O)n2C1.C[C@H]1CSc2nc(-c3ccc(C(C)(C)C)nc3)c(C#N)c(=O)n2C1.

What is the InChIKey of (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?

The InChIKey is GDIUWWVHZIMQOT-GGPVTFAPSA-N. The full InChI is InChI=1S/2C18H19FN4OS.2C18H20N4OS.C17H18N4OS/c2*1-18(2,3)14-5-4-12(8-21-14)15-13(7-20)16(24)23-9-11(6-19)10-25-17(23)22-15;2*1-11-9-22-16(23)13(7-19)15(21-17(22)24-10-11)12-5-6-14(20-8-12)18(2,3)4;1-17(2,3)13-6-5-11(10-19-13)14-12(9-18)15(22)21-7-4-8-23-16(21)20-14/h2*4-5,8,11H,6,9-10H2,1-3H3;2*5-6,8,11H,9-10H2,1-4H3;5-6,10H,4,7-8H2,1-3H3/t4*11-;/m1010./s1.

What are the key properties of (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?

(3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 1724.21 g/mol, XLogP of 15.73, 7 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;(3S)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile;8-(6-tert-butyl-3-pyridinyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 163575788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).