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

C26H26N4O3 — CID 71736385

IUPAC(4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N([C@@H]2CC=C(c3cc(-c4ncccn4)c[nH]c3=O)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-26(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/h3-9,13-16,20,22H,10-12H2,1-2H3,(H,29,31)/t20-,22+/m1/s1
InChIKeyOMIOKYSCFFYYOF-IRLDBZIGSA-N
MW442.52 g/mol
LogP4.74
Rot. Bonds4

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

(4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 71736385) has the molecular formula C26H26N4O3 and a molecular weight of 442.52 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID71736385
Molecular FormulaC26H26N4O3
Molecular Weight442.52 g/mol
Exact Mass442.20
IUPAC Name(4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC1(C)OC(=O)N([C@@H]2CC=C(c3cc(-c4ncccn4)c[nH]c3=O)CC2)[C@H]1c1ccccc1
InChIInChI=1S/C26H26N4O3/c1-26(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/h3-9,13-16,20,22H,10-12H2,1-2H3,(H,29,31)/t20-,22+/m1/s1
InChIKeyOMIOKYSCFFYYOF-IRLDBZIGSA-N
XLogP4.74
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-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-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one (CID 71736385) is (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one is CC1(C)OC(=O)N([C@@H]2CC=C(c3cc(-c4ncccn4)c[nH]c3=O)CC2)[C@H]1c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is OMIOKYSCFFYYOF-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H26N4O3/c1-26(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/h3-9,13-16,20,22H,10-12H2,1-2H3,(H,29,31)/t20-,22+/m1/s1.
What are the key properties of (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 442.52 g/mol, XLogP of 4.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-3-[(1S)-4-(2-oxo-5-pyrimidin-2-yl-1H-pyridin-3-yl)cyclohex-3-en-1-yl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71736385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).