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

C24H24F3N7O3 — CID 75201316

IUPAC(4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC[C@H]1[C@@H](c2ccccc2)OC(=O)N1c1cc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1
InChIInChI=1S/C24H24F3N7O3/c1-2-17-19(14-6-4-3-5-7-14)37-23(35)34(17)18-12-16(30-22(31-18)33-8-10-36-11-9-33)15-13-29-21(28)32-20(15)24(25,26)27/h3-7,12-13,17,19H,2,8-11H2,1H3,(H2,28,29,32)/t17-,19+/m0/s1
InChIKeyQPCPSPSSGSDMCQ-PKOBYXMFSA-N
MW515.50 g/mol
LogP3.85
Rot. Bonds5

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

(4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 75201316) has the molecular formula C24H24F3N7O3 and a molecular weight of 515.50 g/mol. Its IUPAC name is (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID75201316
Molecular FormulaC24H24F3N7O3
Molecular Weight515.50 g/mol
Exact Mass515.19
IUPAC Name(4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCC[C@H]1[C@@H](c2ccccc2)OC(=O)N1c1cc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1
InChIInChI=1S/C24H24F3N7O3/c1-2-17-19(14-6-4-3-5-7-14)37-23(35)34(17)18-12-16(30-22(31-18)33-8-10-36-11-9-33)15-13-29-21(28)32-20(15)24(25,26)27/h3-7,12-13,17,19H,2,8-11H2,1H3,(H2,28,29,32)/t17-,19+/m0/s1
InChIKeyQPCPSPSSGSDMCQ-PKOBYXMFSA-N
XLogP3.85
TPSA119.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.50
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one (CID 75201316) is (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one is CC[C@H]1[C@@H](c2ccccc2)OC(=O)N1c1cc(-c2cnc(N)nc2C(F)(F)F)nc(N2CCOCC2)n1.
What is the InChIKey of (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is QPCPSPSSGSDMCQ-PKOBYXMFSA-N. The full InChI is InChI=1S/C24H24F3N7O3/c1-2-17-19(14-6-4-3-5-7-14)37-23(35)34(17)18-12-16(30-22(31-18)33-8-10-36-11-9-33)15-13-29-21(28)32-20(15)24(25,26)27/h3-7,12-13,17,19H,2,8-11H2,1H3,(H2,28,29,32)/t17-,19+/m0/s1.
What are the key properties of (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one?
(4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 515.50 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-ethyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 75201316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).