(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one

C23H22F3N7O4 — CID 75201317

IUPAC(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one
SMILESNc1ncc(-c2cc(N3C(=O)O[C@@H](c4ccccc4)[C@@H]3CO)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C23H22F3N7O4/c24-23(25,26)19-14(11-28-20(27)31-19)15-10-17(30-21(29-15)32-6-8-36-9-7-32)33-16(12-34)18(37-22(33)35)13-4-2-1-3-5-13/h1-5,10-11,16,18,34H,6-9,12H2,(H2,27,28,31)/t16-,18-/m0/s1
InChIKeyDJQTZSHOXIMDKL-WMZOPIPTSA-N
MW517.47 g/mol
LogP2.43
Rot. Bonds5

About (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one

(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 75201317) has the molecular formula C23H22F3N7O4 and a molecular weight of 517.47 g/mol. Its IUPAC name is (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one
PubChem CID75201317
Molecular FormulaC23H22F3N7O4
Molecular Weight517.47 g/mol
Exact Mass517.17
IUPAC Name(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one
SMILESNc1ncc(-c2cc(N3C(=O)O[C@@H](c4ccccc4)[C@@H]3CO)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C23H22F3N7O4/c24-23(25,26)19-14(11-28-20(27)31-19)15-10-17(30-21(29-15)32-6-8-36-9-7-32)33-16(12-34)18(37-22(33)35)13-4-2-1-3-5-13/h1-5,10-11,16,18,34H,6-9,12H2,(H2,27,28,31)/t16-,18-/m0/s1
InChIKeyDJQTZSHOXIMDKL-WMZOPIPTSA-N
XLogP2.43
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.47
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one (CID 75201317) is (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one is Nc1ncc(-c2cc(N3C(=O)O[C@@H](c4ccccc4)[C@@H]3CO)nc(N3CCOCC3)n2)c(C(F)(F)F)n1.
What is the InChIKey of (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is DJQTZSHOXIMDKL-WMZOPIPTSA-N. The full InChI is InChI=1S/C23H22F3N7O4/c24-23(25,26)19-14(11-28-20(27)31-19)15-10-17(30-21(29-15)32-6-8-36-9-7-32)33-16(12-34)18(37-22(33)35)13-4-2-1-3-5-13/h1-5,10-11,16,18,34H,6-9,12H2,(H2,27,28,31)/t16-,18-/m0/s1.
What are the key properties of (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one?
(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 517.47 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 75201317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).