(4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C52H43FN8O5 — CID 157249283

IUPAC(4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)c[nH]c3=O)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)cnc3F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H21FN4O2.C26H22N4O3/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-30-23(21)27)24-28-13-6-14-29-24;1-26(2)22(18-7-4-3-5-8-18)30(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-29-24(21)31)23-27-13-6-14-28-23/h3-16,22H,1-2H3;3-16,22H,1-2H3,(H,29,31)/t2*22-/m00/s1
InChIKeyAWDNMPOWEDWMEE-DKHSGRLGSA-N
MW878.97 g/mol
LogP10.80
Rot. Bonds8

About (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 157249283) has the molecular formula C52H43FN8O5 and a molecular weight of 878.97 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID157249283
Molecular FormulaC52H43FN8O5
Molecular Weight878.97 g/mol
Exact Mass878.33
IUPAC Name(4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)c[nH]c3=O)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)cnc3F)cc2)[C@H]1c1ccccc1
InChIInChI=1S/C26H21FN4O2.C26H22N4O3/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-30-23(21)27)24-28-13-6-14-29-24;1-26(2)22(18-7-4-3-5-8-18)30(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-29-24(21)31)23-27-13-6-14-28-23/h3-16,22H,1-2H3;3-16,22H,1-2H3,(H,29,31)/t2*22-/m00/s1
InChIKeyAWDNMPOWEDWMEE-DKHSGRLGSA-N
XLogP10.80
TPSA156.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500878.97
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 157249283) is (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)c[nH]c3=O)cc2)[C@H]1c1ccccc1.CC1(C)OC(=O)N(c2ccc(-c3cc(-c4ncccn4)cnc3F)cc2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is AWDNMPOWEDWMEE-DKHSGRLGSA-N. The full InChI is InChI=1S/C26H21FN4O2.C26H22N4O3/c1-26(2)22(18-7-4-3-5-8-18)31(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-30-23(21)27)24-28-13-6-14-29-24;1-26(2)22(18-7-4-3-5-8-18)30(25(32)33-26)20-11-9-17(10-12-20)21-15-19(16-29-24(21)31)23-27-13-6-14-28-23/h3-16,22H,1-2H3;3-16,22H,1-2H3,(H,29,31)/t2*22-/m00/s1.
What are the key properties of (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 878.97 g/mol, XLogP of 10.80, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-[4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)phenyl]-4-phenyl-1,3-oxazolidin-2-one;(4S)-3-[4-(2-fluoro-5-pyrimidin-2-yl-3-pyridinyl)phenyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 157249283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).