8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C18H19N3O2S — CID 135181629

IUPAC8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)Oc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIInChI=1S/C18H19N3O2S/c1-18(2,3)23-13-7-5-12(6-8-13)15-14(11-19)16(22)21-9-4-10-24-17(21)20-15/h5-8H,4,9-10H2,1-3H3
InChIKeyIRAWYKKPMOFPHP-UHFFFAOYSA-N
MW341.44 g/mol
LogP3.46
Rot. Bonds2

About 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135181629) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135181629
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)Oc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1
InChIInChI=1S/C18H19N3O2S/c1-18(2,3)23-13-7-5-12(6-8-13)15-14(11-19)16(22)21-9-4-10-24-17(21)20-15/h5-8H,4,9-10H2,1-3H3
InChIKeyIRAWYKKPMOFPHP-UHFFFAOYSA-N
XLogP3.46
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 53.46
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-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135181629) is 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is CC(C)(C)Oc1ccc(-c2nc3n(c(=O)c2C#N)CCCS3)cc1.
What is the InChIKey of 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is IRAWYKKPMOFPHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c1-18(2,3)23-13-7-5-12(6-8-13)15-14(11-19)16(22)21-9-4-10-24-17(21)20-15/h5-8H,4,9-10H2,1-3H3.
What are the key properties of 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 341.44 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[(2-methylpropan-2-yl)oxy]phenyl]-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135181629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).