4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C15H21F3N4O3S — CID 169183660

IUPAC4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCO/C=C/c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F
InChIInChI=1S/C15H21F3N4O3S/c1-3-25-9-6-13-12(15(16,17)18)10-19-14(21-13)20-11-4-7-22(8-5-11)26(2,23)24/h6,9-11H,3-5,7-8H2,1-2H3,(H,19,20,21)/b9-6+
InChIKeyJQYHWNIUXKKUHB-RMKNXTFCSA-N
MW394.42 g/mol
LogP2.34
Rot. Bonds6

About 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 169183660) has the molecular formula C15H21F3N4O3S and a molecular weight of 394.42 g/mol. Its IUPAC name is 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID169183660
Molecular FormulaC15H21F3N4O3S
Molecular Weight394.42 g/mol
Exact Mass394.13
IUPAC Name4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCO/C=C/c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F
InChIInChI=1S/C15H21F3N4O3S/c1-3-25-9-6-13-12(15(16,17)18)10-19-14(21-13)20-11-4-7-22(8-5-11)26(2,23)24/h6,9-11H,3-5,7-8H2,1-2H3,(H,19,20,21)/b9-6+
InChIKeyJQYHWNIUXKKUHB-RMKNXTFCSA-N
XLogP2.34
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 169183660) is 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCO/C=C/c1nc(NC2CCN(S(C)(=O)=O)CC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is JQYHWNIUXKKUHB-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H21F3N4O3S/c1-3-25-9-6-13-12(15(16,17)18)10-19-14(21-13)20-11-4-7-22(8-5-11)26(2,23)24/h6,9-11H,3-5,7-8H2,1-2H3,(H,19,20,21)/b9-6+.
What are the key properties of 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 394.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-ethoxyethenyl]-N-(1-methylsulfonylpiperidin-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 169183660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).