8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C16H16FN5OS — CID 135181582

IUPAC8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)c1ncc(-c2nc3n(c(=O)c2C#N)CC(F)CS3)cn1
InChIInChI=1S/C16H16FN5OS/c1-16(2,3)14-19-5-9(6-20-14)12-11(4-18)13(23)22-7-10(17)8-24-15(22)21-12/h5-6,10H,7-8H2,1-3H3
InChIKeyDDJNNJYUJORZRX-UHFFFAOYSA-N
MW345.40 g/mol
LogP2.31
Rot. Bonds1

About 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135181582) has the molecular formula C16H16FN5OS and a molecular weight of 345.40 g/mol. Its IUPAC name is 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135181582
Molecular FormulaC16H16FN5OS
Molecular Weight345.40 g/mol
Exact Mass345.11
IUPAC Name8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)c1ncc(-c2nc3n(c(=O)c2C#N)CC(F)CS3)cn1
InChIInChI=1S/C16H16FN5OS/c1-16(2,3)14-19-5-9(6-20-14)12-11(4-18)13(23)22-7-10(17)8-24-15(22)21-12/h5-6,10H,7-8H2,1-3H3
InChIKeyDDJNNJYUJORZRX-UHFFFAOYSA-N
XLogP2.31
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135181582) is 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is CC(C)(C)c1ncc(-c2nc3n(c(=O)c2C#N)CC(F)CS3)cn1.
What is the InChIKey of 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is DDJNNJYUJORZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5OS/c1-16(2,3)14-19-5-9(6-20-14)12-11(4-18)13(23)22-7-10(17)8-24-15(22)21-12/h5-6,10H,7-8H2,1-3H3.
What are the key properties of 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 345.40 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-tert-butylpyrimidin-5-yl)-3-fluoro-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135181582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).