N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C21H27F3N4OS — CID 3145652

IUPACN-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H27F3N4OS/c1-4-28(5-2)13-9-12-25-19(29)15(3)30-20-26-17(16-10-7-6-8-11-16)14-18(27-20)21(22,23)24/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,25,29)
InChIKeyXHZOJBIEUSZVDK-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.49
Rot. Bonds10

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

N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 3145652) has the molecular formula C21H27F3N4OS and a molecular weight of 440.54 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID3145652
Molecular FormulaC21H27F3N4OS
Molecular Weight440.54 g/mol
Exact Mass440.19
IUPAC NameN-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1
InChIInChI=1S/C21H27F3N4OS/c1-4-28(5-2)13-9-12-25-19(29)15(3)30-20-26-17(16-10-7-6-8-11-16)14-18(27-20)21(22,23)24/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,25,29)
InChIKeyXHZOJBIEUSZVDK-UHFFFAOYSA-N
XLogP4.49
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 3145652) is N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CCN(CC)CCCNC(=O)C(C)Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is XHZOJBIEUSZVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N4OS/c1-4-28(5-2)13-9-12-25-19(29)15(3)30-20-26-17(16-10-7-6-8-11-16)14-18(27-20)21(22,23)24/h6-8,10-11,14-15H,4-5,9,12-13H2,1-3H3,(H,25,29).
What are the key properties of N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 440.54 g/mol, XLogP of 4.49, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 3145652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).