(3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile

C19H21FN4O2S — CID 135156126

IUPAC(3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCOC[C@@H]1CSc2nc(-c3cnc(C(C)(C)C)c(F)c3)c(C#N)c(=O)n2C1
InChIInChI=1S/C19H21FN4O2S/c1-19(2,3)16-14(20)5-12(7-22-16)15-13(6-21)17(25)24-8-11(9-26-4)10-27-18(24)23-15/h5,7,11H,8-10H2,1-4H3/t11-/m1/s1
InChIKeyJRJNKMHJIKZBQY-LLVKDONJSA-N
MW388.47 g/mol
LogP2.98
Rot. Bonds3

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

(3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135156126) has the molecular formula C19H21FN4O2S and a molecular weight of 388.47 g/mol. Its IUPAC name is (3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name(3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135156126
Molecular FormulaC19H21FN4O2S
Molecular Weight388.47 g/mol
Exact Mass388.14
IUPAC Name(3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCOC[C@@H]1CSc2nc(-c3cnc(C(C)(C)C)c(F)c3)c(C#N)c(=O)n2C1
InChIInChI=1S/C19H21FN4O2S/c1-19(2,3)16-14(20)5-12(7-22-16)15-13(6-21)17(25)24-8-11(9-26-4)10-27-18(24)23-15/h5,7,11H,8-10H2,1-4H3/t11-/m1/s1
InChIKeyJRJNKMHJIKZBQY-LLVKDONJSA-N
XLogP2.98
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 52.98
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 (3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of (3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135156126) is (3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-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-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for (3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is COC[C@@H]1CSc2nc(-c3cnc(C(C)(C)C)c(F)c3)c(C#N)c(=O)n2C1.
What is the InChIKey of (3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is JRJNKMHJIKZBQY-LLVKDONJSA-N. The full InChI is InChI=1S/C19H21FN4O2S/c1-19(2,3)16-14(20)5-12(7-22-16)15-13(6-21)17(25)24-8-11(9-26-4)10-27-18(24)23-15/h5,7,11H,8-10H2,1-4H3/t11-/m1/s1.
What are the key properties of (3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
(3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 388.47 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-3-(methoxymethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135156126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).