N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C20H19F3N4O2S — CID 1164833

IUPACN-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCN(C)c1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H19F3N4O2S/c1-27(2)14-7-5-13(6-8-14)24-18(28)9-11-30-19-25-15(16-4-3-10-29-16)12-17(26-19)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,28)
InChIKeyRKTHORTZGBDOBG-UHFFFAOYSA-N
MW436.46 g/mol
LogP4.94
Rot. Bonds7

About N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 1164833) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID1164833
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC NameN-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCN(C)c1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1
InChIInChI=1S/C20H19F3N4O2S/c1-27(2)14-7-5-13(6-8-14)24-18(28)9-11-30-19-25-15(16-4-3-10-29-16)12-17(26-19)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,28)
InChIKeyRKTHORTZGBDOBG-UHFFFAOYSA-N
XLogP4.94
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 1164833) is N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CN(C)c1ccc(NC(=O)CCSc2nc(-c3ccco3)cc(C(F)(F)F)n2)cc1.
What is the InChIKey of N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is RKTHORTZGBDOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O2S/c1-27(2)14-7-5-13(6-8-14)24-18(28)9-11-30-19-25-15(16-4-3-10-29-16)12-17(26-19)20(21,22)23/h3-8,10,12H,9,11H2,1-2H3,(H,24,28).
What are the key properties of N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 436.46 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)phenyl]-3-[4-(furan-2-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 1164833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).