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

C23H24N4O2 — CID 86730212

IUPAC(4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H24N4O2/c1-16(17-10-6-4-7-11-17)25-21-24-15-14-19(26-21)27-20(18-12-8-5-9-13-18)23(2,3)29-22(27)28/h4-16,20H,1-3H3,(H,24,25,26)/t16-,20-/m0/s1
InChIKeyQTNNXCXGAWXJSN-JXFKEZNVSA-N
MW388.47 g/mol
LogP5.13
Rot. Bonds5

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

(4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 86730212) has the molecular formula C23H24N4O2 and a molecular weight of 388.47 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID86730212
Molecular FormulaC23H24N4O2
Molecular Weight388.47 g/mol
Exact Mass388.19
IUPAC Name(4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccccc1
InChIInChI=1S/C23H24N4O2/c1-16(17-10-6-4-7-11-17)25-21-24-15-14-19(26-21)27-20(18-12-8-5-9-13-18)23(2,3)29-22(27)28/h4-16,20H,1-3H3,(H,24,25,26)/t16-,20-/m0/s1
InChIKeyQTNNXCXGAWXJSN-JXFKEZNVSA-N
XLogP5.13
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 86730212) is (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC(C)(C)[C@@H]2c2ccccc2)n1)c1ccccc1.
What is the InChIKey of (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is QTNNXCXGAWXJSN-JXFKEZNVSA-N. The full InChI is InChI=1S/C23H24N4O2/c1-16(17-10-6-4-7-11-17)25-21-24-15-14-19(26-21)27-20(18-12-8-5-9-13-18)23(2,3)29-22(27)28/h4-16,20H,1-3H3,(H,24,25,26)/t16-,20-/m0/s1.
What are the key properties of (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one?
(4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 388.47 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-phenyl-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 86730212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).