(4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C23H30N4O4 — CID 90349547

IUPAC(4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(OC3CCCOC3)c2)n1
InChIInChI=1S/C23H30N4O4/c1-15(2)20-14-30-23(28)27(20)21-9-10-24-22(26-21)25-16(3)17-6-4-7-18(12-17)31-19-8-5-11-29-13-19/h4,6-7,9-10,12,15-16,19-20H,5,8,11,13-14H2,1-3H3,(H,24,25,26)/t16-,19?,20+/m0/s1
InChIKeyIIGLRLGNWGDJOW-OOFVQCGSSA-N
MW426.52 g/mol
LogP4.19
Rot. Bonds7

About (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90349547) has the molecular formula C23H30N4O4 and a molecular weight of 426.52 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90349547
Molecular FormulaC23H30N4O4
Molecular Weight426.52 g/mol
Exact Mass426.23
IUPAC Name(4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(OC3CCCOC3)c2)n1
InChIInChI=1S/C23H30N4O4/c1-15(2)20-14-30-23(28)27(20)21-9-10-24-22(26-21)25-16(3)17-6-4-7-18(12-17)31-19-8-5-11-29-13-19/h4,6-7,9-10,12,15-16,19-20H,5,8,11,13-14H2,1-3H3,(H,24,25,26)/t16-,19?,20+/m0/s1
InChIKeyIIGLRLGNWGDJOW-OOFVQCGSSA-N
XLogP4.19
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90349547) is (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1c1ccnc(N[C@@H](C)c2cccc(OC3CCCOC3)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IIGLRLGNWGDJOW-OOFVQCGSSA-N. The full InChI is InChI=1S/C23H30N4O4/c1-15(2)20-14-30-23(28)27(20)21-9-10-24-22(26-21)25-16(3)17-6-4-7-18(12-17)31-19-8-5-11-29-13-19/h4,6-7,9-10,12,15-16,19-20H,5,8,11,13-14H2,1-3H3,(H,24,25,26)/t16-,19?,20+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 426.52 g/mol, XLogP of 4.19, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[3-(oxan-3-yloxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90349547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).