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

C18H19FN4OS — CID 135156135

IUPAC(3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)C[C@@H](CF)CS3)cn1
InChIInChI=1S/C18H19FN4OS/c1-18(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/h4-5,8,11H,6,9-10H2,1-3H3/t11-/m1/s1
InChIKeyMALCIUFEHCLLFY-LLVKDONJSA-N
MW358.44 g/mol
LogP3.17
Rot. Bonds2

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

(3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135156135) has the molecular formula C18H19FN4OS and a molecular weight of 358.44 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.

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
PubChem CID135156135
Molecular FormulaC18H19FN4OS
Molecular Weight358.44 g/mol
Exact Mass358.13
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
SMILESCC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)C[C@@H](CF)CS3)cn1
InChIInChI=1S/C18H19FN4OS/c1-18(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/h4-5,8,11H,6,9-10H2,1-3H3/t11-/m1/s1
InChIKeyMALCIUFEHCLLFY-LLVKDONJSA-N
XLogP3.17
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.17
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 (3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-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 (CID 135156135) 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.
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?
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 is CC(C)(C)c1ccc(-c2nc3n(c(=O)c2C#N)C[C@@H](CF)CS3)cn1.
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?
The InChIKey is MALCIUFEHCLLFY-LLVKDONJSA-N. The full InChI is InChI=1S/C18H19FN4OS/c1-18(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/h4-5,8,11H,6,9-10H2,1-3H3/t11-/m1/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?
(3S)-8-(6-tert-butyl-3-pyridinyl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 358.44 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 6 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 is sourced from PubChem (CID 135156135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).