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

C18H20N4OS — CID 135156465

IUPAC(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESC[C@H]1CSc2nc(-c3ccc(C(C)(C)C)nc3)c(C#N)c(=O)n2C1
InChIInChI=1S/C18H20N4OS/c1-11-9-22-16(23)13(7-19)15(21-17(22)24-10-11)12-5-6-14(20-8-12)18(2,3)4/h5-6,8,11H,9-10H2,1-4H3/t11-/m1/s1
InChIKeyOJLJCCFFAUHAFT-LLVKDONJSA-N
MW340.45 g/mol
LogP3.22
Rot. Bonds1

About (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-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 (PubChem CID 135156465) has the molecular formula C18H20N4OS and a molecular weight of 340.45 g/mol. Its IUPAC name is (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135156465
Molecular FormulaC18H20N4OS
Molecular Weight340.45 g/mol
Exact Mass340.14
IUPAC Name(3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESC[C@H]1CSc2nc(-c3ccc(C(C)(C)C)nc3)c(C#N)c(=O)n2C1
InChIInChI=1S/C18H20N4OS/c1-11-9-22-16(23)13(7-19)15(21-17(22)24-10-11)12-5-6-14(20-8-12)18(2,3)4/h5-6,8,11H,9-10H2,1-4H3/t11-/m1/s1
InChIKeyOJLJCCFFAUHAFT-LLVKDONJSA-N
XLogP3.22
TPSA71.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.45
LogP ≤ 53.22
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 (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135156465) is (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is C[C@H]1CSc2nc(-c3ccc(C(C)(C)C)nc3)c(C#N)c(=O)n2C1.
What is the InChIKey of (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is OJLJCCFFAUHAFT-LLVKDONJSA-N. The full InChI is InChI=1S/C18H20N4OS/c1-11-9-22-16(23)13(7-19)15(21-17(22)24-10-11)12-5-6-14(20-8-12)18(2,3)4/h5-6,8,11H,9-10H2,1-4H3/t11-/m1/s1.
What are the key properties of (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-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 has a molecular weight of 340.45 g/mol, XLogP of 3.22, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(6-tert-butyl-3-pyridinyl)-3-methyl-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135156465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).