(NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide

C15H22F2N4OS — CID 170573238

IUPAC(NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cc(/C=N/S(=O)C(C)(C)C)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C15H22F2N4OS/c1-11-9-12(10-18-23(22)14(2,3)4)20-13(19-11)21-7-5-15(16,17)6-8-21/h9-10H,5-8H2,1-4H3/b18-10+
InChIKeyZGXXIBOPDPURQA-VCHYOVAHSA-N
MW344.43 g/mol
LogP2.90
Rot. Bonds3

About (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide

(NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 170573238) has the molecular formula C15H22F2N4OS and a molecular weight of 344.43 g/mol. Its IUPAC name is (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID170573238
Molecular FormulaC15H22F2N4OS
Molecular Weight344.43 g/mol
Exact Mass344.15
IUPAC Name(NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cc(/C=N/S(=O)C(C)(C)C)nc(N2CCC(F)(F)CC2)n1
InChIInChI=1S/C15H22F2N4OS/c1-11-9-12(10-18-23(22)14(2,3)4)20-13(19-11)21-7-5-15(16,17)6-8-21/h9-10H,5-8H2,1-4H3/b18-10+
InChIKeyZGXXIBOPDPURQA-VCHYOVAHSA-N
XLogP2.90
TPSA58.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide (CID 170573238) is (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide is Cc1cc(/C=N/S(=O)C(C)(C)C)nc(N2CCC(F)(F)CC2)n1.
What is the InChIKey of (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is ZGXXIBOPDPURQA-VCHYOVAHSA-N. The full InChI is InChI=1S/C15H22F2N4OS/c1-11-9-12(10-18-23(22)14(2,3)4)20-13(19-11)21-7-5-15(16,17)6-8-21/h9-10H,5-8H2,1-4H3/b18-10+.
What are the key properties of (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide?
(NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 344.43 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[[2-(4,4-difluoropiperidin-1-yl)-6-methylpyrimidin-4-yl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 170573238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).