(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

C20H24F3N4O2S+ — CID 6971241

IUPAC(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C20H23F3N4O2S/c1-14(18(28)24-7-8-27-9-11-29-12-10-27)30-19-25-16(15-5-3-2-4-6-15)13-17(26-19)20(21,22)23/h2-6,13-14H,7-12H2,1H3,(H,24,28)/p+1/t14-/m1/s1
InChIKeyDHJPBWDVMYPHHJ-CQSZACIVSA-O
MW441.50 g/mol
LogP1.67
Rot. Bonds7

About (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide

(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 6971241) has the molecular formula C20H24F3N4O2S+ and a molecular weight of 441.50 g/mol. Its IUPAC name is (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound Name(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID6971241
Molecular FormulaC20H24F3N4O2S+
Molecular Weight441.50 g/mol
Exact Mass441.16
IUPAC Name(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESC[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCC[NH+]1CCOCC1
InChIInChI=1S/C20H23F3N4O2S/c1-14(18(28)24-7-8-27-9-11-29-12-10-27)30-19-25-16(15-5-3-2-4-6-15)13-17(26-19)20(21,22)23/h2-6,13-14H,7-12H2,1H3,(H,24,28)/p+1/t14-/m1/s1
InChIKeyDHJPBWDVMYPHHJ-CQSZACIVSA-O
XLogP1.67
TPSA68.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-propylpropanamide
CID 3145663
(2S)-N-benzyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152152
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-piperidin-1-ylpropanamide
CID 3145721
(2S)-N-cyclohexyl-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152130
N-(1,3-benzodioxol-5-yl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145620
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-pyridin-3-ylpropanamide
CID 993284
(2S)-N-[4-(dimethylamino)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152241
(2S)-N-(3-acetylphenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152091
N-(2,4-dichlorophenyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 3145589
(2S)-N-[4-(ethylsulfamoyl)phenyl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
CID 1152230
(2S)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 1152237
2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[4-(piperidine-1-carbonyl)phenyl]propanamide
CID 2945010

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 6971241) is (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is C[C@@H](Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCC[NH+]1CCOCC1.
What is the InChIKey of (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is DHJPBWDVMYPHHJ-CQSZACIVSA-O. The full InChI is InChI=1S/C20H23F3N4O2S/c1-14(18(28)24-7-8-27-9-11-29-12-10-27)30-19-25-16(15-5-3-2-4-6-15)13-17(26-19)20(21,22)23/h2-6,13-14H,7-12H2,1H3,(H,24,28)/p+1/t14-/m1/s1.
What are the key properties of (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
(2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 441.50 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(2-morpholin-4-ium-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 6971241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).