(NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide

C18H22FN3OS — CID 176789836

IUPAC(NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(C)c1-c1nc(C)c(F)c(/C=N/[S@](=O)C(C)(C)C)n1
InChIInChI=1S/C18H22FN3OS/c1-11-8-7-9-12(2)15(11)17-21-13(3)16(19)14(22-17)10-20-24(23)18(4,5)6/h7-10H,1-6H3/b20-10+/t24-/m1/s1
InChIKeyHCWQQKBPCBLABW-LPSMDMKWSA-N
MW347.46 g/mol
LogP4.09
Rot. Bonds3

About (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide

(NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 176789836) has the molecular formula C18H22FN3OS and a molecular weight of 347.46 g/mol. Its IUPAC name is (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID176789836
Molecular FormulaC18H22FN3OS
Molecular Weight347.46 g/mol
Exact Mass347.15
IUPAC Name(NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(C)c1-c1nc(C)c(F)c(/C=N/[S@](=O)C(C)(C)C)n1
InChIInChI=1S/C18H22FN3OS/c1-11-8-7-9-12(2)15(11)17-21-13(3)16(19)14(22-17)10-20-24(23)18(4,5)6/h7-10H,1-6H3/b20-10+/t24-/m1/s1
InChIKeyHCWQQKBPCBLABW-LPSMDMKWSA-N
XLogP4.09
TPSA55.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 176789836) is (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide is Cc1cccc(C)c1-c1nc(C)c(F)c(/C=N/[S@](=O)C(C)(C)C)n1.
What is the InChIKey of (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is HCWQQKBPCBLABW-LPSMDMKWSA-N. The full InChI is InChI=1S/C18H22FN3OS/c1-11-8-7-9-12(2)15(11)17-21-13(3)16(19)14(22-17)10-20-24(23)18(4,5)6/h7-10H,1-6H3/b20-10+/t24-/m1/s1.
What are the key properties of (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 347.46 g/mol, XLogP of 4.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,R)-N-[[2-(2,6-dimethylphenyl)-5-fluoro-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 176789836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).