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

C24H26N4O3 — CID 90349525

IUPAC(4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)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(Oc3ccccc3)c2)n1
InChIInChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-12-13-25-23(27-22)26-17(3)18-8-7-11-20(14-18)31-19-9-5-4-6-10-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1
InChIKeyRFKWHWTWIQHNBA-LAUBAEHRSA-N
MW418.50 g/mol
LogP5.42
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90349525) has the molecular formula C24H26N4O3 and a molecular weight of 418.50 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90349525
Molecular FormulaC24H26N4O3
Molecular Weight418.50 g/mol
Exact Mass418.20
IUPAC Name(4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)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(Oc3ccccc3)c2)n1
InChIInChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-12-13-25-23(27-22)26-17(3)18-8-7-11-20(14-18)31-19-9-5-4-6-10-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1
InChIKeyRFKWHWTWIQHNBA-LAUBAEHRSA-N
XLogP5.42
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90349525) is (4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)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-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)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(Oc3ccccc3)c2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is RFKWHWTWIQHNBA-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H26N4O3/c1-16(2)21-15-30-24(29)28(21)22-12-13-25-23(27-22)26-17(3)18-8-7-11-20(14-18)31-19-9-5-4-6-10-19/h4-14,16-17,21H,15H2,1-3H3,(H,25,26,27)/t17-,21+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 418.50 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-(3-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90349525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).