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

C26H28F3N7O6 — CID 75201321

IUPAC(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one
SMILESNc1ncc(-c2cc(N3C(=O)O[C@@H](c4ccc(OCCCO)cc4)[C@@H]3CO)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C26H28F3N7O6/c27-26(28,29)22-17(13-31-23(30)34-22)18-12-20(33-24(32-18)35-6-10-40-11-7-35)36-19(14-38)21(42-25(36)39)15-2-4-16(5-3-15)41-9-1-8-37/h2-5,12-13,19,21,37-38H,1,6-11,14H2,(H2,30,31,34)/t19-,21-/m0/s1
InChIKeyDCBRPTMPTRRLGM-FPOVZHCZSA-N
MW591.55 g/mol
LogP2.19
Rot. Bonds9

About (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-[4-(3-hydroxypropoxy)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-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one (PubChem CID 75201321) has the molecular formula C26H28F3N7O6 and a molecular weight of 591.55 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-[4-(3-hydroxypropoxy)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-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one
PubChem CID75201321
Molecular FormulaC26H28F3N7O6
Molecular Weight591.55 g/mol
Exact Mass591.21
IUPAC Name(4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one
SMILESNc1ncc(-c2cc(N3C(=O)O[C@@H](c4ccc(OCCCO)cc4)[C@@H]3CO)nc(N3CCOCC3)n2)c(C(F)(F)F)n1
InChIInChI=1S/C26H28F3N7O6/c27-26(28,29)22-17(13-31-23(30)34-22)18-12-20(33-24(32-18)35-6-10-40-11-7-35)36-19(14-38)21(42-25(36)39)15-2-4-16(5-3-15)41-9-1-8-37/h2-5,12-13,19,21,37-38H,1,6-11,14H2,(H2,30,31,34)/t19-,21-/m0/s1
InChIKeyDCBRPTMPTRRLGM-FPOVZHCZSA-N
XLogP2.19
TPSA169.28 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.55
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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 (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-[4-(3-hydroxypropoxy)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-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one (CID 75201321) is (4S,5S)-3-[6-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-2-morpholin-4-ylpyrimidin-4-yl]-4-(hydroxymethyl)-5-[4-(3-hydroxypropoxy)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-[4-(3-hydroxypropoxy)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-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one is Nc1ncc(-c2cc(N3C(=O)O[C@@H](c4ccc(OCCCO)cc4)[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-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one?
The InChIKey is DCBRPTMPTRRLGM-FPOVZHCZSA-N. The full InChI is InChI=1S/C26H28F3N7O6/c27-26(28,29)22-17(13-31-23(30)34-22)18-12-20(33-24(32-18)35-6-10-40-11-7-35)36-19(14-38)21(42-25(36)39)15-2-4-16(5-3-15)41-9-1-8-37/h2-5,12-13,19,21,37-38H,1,6-11,14H2,(H2,30,31,34)/t19-,21-/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-[4-(3-hydroxypropoxy)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-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 591.55 g/mol, XLogP of 2.19, 9 rotatable bonds, 3 hydrogen bond donors, and 12 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-[4-(3-hydroxypropoxy)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 75201321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).