(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one

C25H22N4O2 — CID 89489727

IUPAC(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C25H22N4O2/c1-17(20-12-11-18-7-5-6-10-21(18)15-20)27-24-26-14-13-23(28-24)29-22(16-31-25(29)30)19-8-3-2-4-9-19/h2-15,17,22H,16H2,1H3,(H,26,27,28)/t17-,22+/m0/s1
InChIKeyOOULKJKKWRKOSP-HTAPYJJXSA-N
MW410.48 g/mol
LogP5.50
Rot. Bonds5

About (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 89489727) has the molecular formula C25H22N4O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID89489727
Molecular FormulaC25H22N4O2
Molecular Weight410.48 g/mol
Exact Mass410.17
IUPAC Name(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ccc2ccccc2c1
InChIInChI=1S/C25H22N4O2/c1-17(20-12-11-18-7-5-6-10-21(18)15-20)27-24-26-14-13-23(28-24)29-22(16-31-25(29)30)19-8-3-2-4-9-19/h2-15,17,22H,16H2,1H3,(H,26,27,28)/t17-,22+/m0/s1
InChIKeyOOULKJKKWRKOSP-HTAPYJJXSA-N
XLogP5.50
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one (CID 89489727) is (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one is C[C@H](Nc1nccc(N2C(=O)OC[C@@H]2c2ccccc2)n1)c1ccc2ccccc2c1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is OOULKJKKWRKOSP-HTAPYJJXSA-N. The full InChI is InChI=1S/C25H22N4O2/c1-17(20-12-11-18-7-5-6-10-21(18)15-20)27-24-26-14-13-23(28-24)29-22(16-31-25(29)30)19-8-3-2-4-9-19/h2-15,17,22H,16H2,1H3,(H,26,27,28)/t17-,22+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 410.48 g/mol, XLogP of 5.50, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-naphthalen-2-ylethyl]amino]pyrimidin-4-yl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).