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

C17H18FN5OS — CID 135156210

IUPAC(3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)c1ncc(-c2nc3n(c(=O)c2C#N)C[C@@H](CF)CS3)cn1
InChIInChI=1S/C17H18FN5OS/c1-17(2,3)15-20-6-11(7-21-15)13-12(5-19)14(24)23-8-10(4-18)9-25-16(23)22-13/h6-7,10H,4,8-9H2,1-3H3/t10-/m1/s1
InChIKeyKQXRKSQKOKGMRU-SNVBAGLBSA-N
MW359.43 g/mol
LogP2.56
Rot. Bonds2

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

(3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135156210) has the molecular formula C17H18FN5OS and a molecular weight of 359.43 g/mol. Its IUPAC name is (3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name(3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135156210
Molecular FormulaC17H18FN5OS
Molecular Weight359.43 g/mol
Exact Mass359.12
IUPAC Name(3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILESCC(C)(C)c1ncc(-c2nc3n(c(=O)c2C#N)C[C@@H](CF)CS3)cn1
InChIInChI=1S/C17H18FN5OS/c1-17(2,3)15-20-6-11(7-21-15)13-12(5-19)14(24)23-8-10(4-18)9-25-16(23)22-13/h6-7,10H,4,8-9H2,1-3H3/t10-/m1/s1
InChIKeyKQXRKSQKOKGMRU-SNVBAGLBSA-N
XLogP2.56
TPSA84.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.56
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 (3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of (3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135156210) is (3S)-8-(2-tert-butylpyrimidin-5-yl)-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-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for (3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-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)C[C@@H](CF)CS3)cn1.
What is the InChIKey of (3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is KQXRKSQKOKGMRU-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H18FN5OS/c1-17(2,3)15-20-6-11(7-21-15)13-12(5-19)14(24)23-8-10(4-18)9-25-16(23)22-13/h6-7,10H,4,8-9H2,1-3H3/t10-/m1/s1.
What are the key properties of (3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
(3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 359.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(2-tert-butylpyrimidin-5-yl)-3-(fluoromethyl)-6-oxo-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135156210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).