8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C17H17FN4OS — CID 135156107

IUPAC8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CC(F)CS3)cn1
InChIInChI=1S/C17H17FN4OS/c1-17(2,3)13-5-4-10(7-20-13)14-12(6-19)15(23)22-8-11(18)9-24-16(22)21-14/h4-5,7,11H,8-9H2,1-3H3
InChIKeyZFJWINNHMJLAAG-UHFFFAOYSA-N
MW344.42 g/mol
LogP2.92
Rot. Bonds1

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

8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135156107) has the molecular formula C17H17FN4OS and a molecular weight of 344.42 g/mol. Its IUPAC name is 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135156107
Molecular FormulaC17H17FN4OS
Molecular Weight344.42 g/mol
Exact Mass344.11
IUPAC Name8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)CC(F)CS3)cn1
InChIInChI=1S/C17H17FN4OS/c1-17(2,3)13-5-4-10(7-20-13)14-12(6-19)15(23)22-8-11(18)9-24-16(22)21-14/h4-5,7,11H,8-9H2,1-3H3
InChIKeyZFJWINNHMJLAAG-UHFFFAOYSA-N
XLogP2.92
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135156107) is 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-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)CC(F)CS3)cn1.
What is the InChIKey of 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is ZFJWINNHMJLAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4OS/c1-17(2,3)13-5-4-10(7-20-13)14-12(6-19)15(23)22-8-11(18)9-24-16(22)21-14/h4-5,7,11H,8-9H2,1-3H3.
What are the key properties of 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 344.42 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(6-tert-butyl-3-pyridinyl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135156107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).