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

C20H23F3N4O2S — CID 648112

IUPACN-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCN1CCOCC1
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)
InChIKeyDHJPBWDVMYPHHJ-UHFFFAOYSA-N
MW440.49 g/mol
LogP3.09
Rot. Bonds7

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

N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (PubChem CID 648112) has the molecular formula C20H23F3N4O2S and a molecular weight of 440.49 g/mol. Its IUPAC name is N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.

Molecular Properties

Compound NameN-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
PubChem CID648112
Molecular FormulaC20H23F3N4O2S
Molecular Weight440.49 g/mol
Exact Mass440.15
IUPAC NameN-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide
SMILESCC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCN1CCOCC1
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)
InChIKeyDHJPBWDVMYPHHJ-UHFFFAOYSA-N
XLogP3.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.49
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The IUPAC name of N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide (CID 648112) is N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide.
What is the SMILES notation for N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The canonical SMILES for N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is CC(Sc1nc(-c2ccccc2)cc(C(F)(F)F)n1)C(=O)NCCN1CCOCC1.
What is the InChIKey of N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
The InChIKey is DHJPBWDVMYPHHJ-UHFFFAOYSA-N. 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).
What are the key properties of N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide?
N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide has a molecular weight of 440.49 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-morpholin-4-ylethyl)-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanamide is sourced from PubChem (CID 648112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).