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

C18H20FN5S — CID 135156205

IUPAC(3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILES[H]/N=c1/c(C#N)c(-c2cnc(C(C)(C)C)c(F)c2)nc2n1C[C@H](C)CS2
InChIInChI=1S/C18H20FN5S/c1-10-8-24-16(21)12(6-20)14(23-17(24)25-9-10)11-5-13(19)15(22-7-11)18(2,3)4/h5,7,10,21H,8-9H2,1-4H3/b21-16-/t10-/m0/s1
InChIKeyYPBDCUJTRKGNMX-HCNBXMNPSA-N
MW357.46 g/mol
LogP3.47
Rot. Bonds1

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

(3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (PubChem CID 135156205) has the molecular formula C18H20FN5S and a molecular weight of 357.46 g/mol. Its IUPAC name is (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.

Molecular Properties

Compound Name(3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
PubChem CID135156205
Molecular FormulaC18H20FN5S
Molecular Weight357.46 g/mol
Exact Mass357.14
IUPAC Name(3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile
SMILES[H]/N=c1/c(C#N)c(-c2cnc(C(C)(C)C)c(F)c2)nc2n1C[C@H](C)CS2
InChIInChI=1S/C18H20FN5S/c1-10-8-24-16(21)12(6-20)14(23-17(24)25-9-10)11-5-13(19)15(22-7-11)18(2,3)4/h5,7,10,21H,8-9H2,1-4H3/b21-16-/t10-/m0/s1
InChIKeyYPBDCUJTRKGNMX-HCNBXMNPSA-N
XLogP3.47
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The IUPAC name of (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile (CID 135156205) is (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile.
What is the SMILES notation for (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The canonical SMILES for (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is [H]/N=c1/c(C#N)c(-c2cnc(C(C)(C)C)c(F)c2)nc2n1C[C@H](C)CS2.
What is the InChIKey of (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
The InChIKey is YPBDCUJTRKGNMX-HCNBXMNPSA-N. The full InChI is InChI=1S/C18H20FN5S/c1-10-8-24-16(21)12(6-20)14(23-17(24)25-9-10)11-5-13(19)15(22-7-11)18(2,3)4/h5,7,10,21H,8-9H2,1-4H3/b21-16-/t10-/m0/s1.
What are the key properties of (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile?
(3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile has a molecular weight of 357.46 g/mol, XLogP of 3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(6-tert-butyl-5-fluoro-3-pyridinyl)-6-imino-3-methyl-3,4-dihydro-2H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile is sourced from PubChem (CID 135156205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).