(4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

C27H24N4O2 — CID 89490143

IUPAC(4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C27H24N4O2/c1-19(20-11-5-2-6-12-20)29-26-28-18-17-23(30-26)31-24(21-13-7-3-8-14-21)25(33-27(31)32)22-15-9-4-10-16-22/h2-19,24-25H,1H3,(H,28,29,30)/t19-,24-,25+/m0/s1
InChIKeyAJQFGMMZAYJUHQ-PNTFMKQHSA-N
MW436.52 g/mol
LogP6.09
Rot. Bonds6

About (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one

(4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 89490143) has the molecular formula C27H24N4O2 and a molecular weight of 436.52 g/mol. Its IUPAC name is (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID89490143
Molecular FormulaC27H24N4O2
Molecular Weight436.52 g/mol
Exact Mass436.19
IUPAC Name(4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C27H24N4O2/c1-19(20-11-5-2-6-12-20)29-26-28-18-17-23(30-26)31-24(21-13-7-3-8-14-21)25(33-27(31)32)22-15-9-4-10-16-22/h2-19,24-25H,1H3,(H,28,29,30)/t19-,24-,25+/m0/s1
InChIKeyAJQFGMMZAYJUHQ-PNTFMKQHSA-N
XLogP6.09
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 89490143) is (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)O[C@H](c3ccccc3)[C@@H]2c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is AJQFGMMZAYJUHQ-PNTFMKQHSA-N. The full InChI is InChI=1S/C27H24N4O2/c1-19(20-11-5-2-6-12-20)29-26-28-18-17-23(30-26)31-24(21-13-7-3-8-14-21)25(33-27(31)32)22-15-9-4-10-16-22/h2-19,24-25H,1H3,(H,28,29,30)/t19-,24-,25+/m0/s1.
What are the key properties of (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 436.52 g/mol, XLogP of 6.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4,5-diphenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 89490143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).