(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C22H23FN6O3 — CID 71542283

IUPAC(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]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)c2ncc(Oc3ccc(F)cc3)cn2)n1
InChIInChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)20-25-10-17(11-26-20)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1
InChIKeyQZSFGXVFAIYNNF-KBXCAEBGSA-N
MW438.46 g/mol
LogP4.35
Rot. Bonds7

About (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542283) has the molecular formula C22H23FN6O3 and a molecular weight of 438.46 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542283
Molecular FormulaC22H23FN6O3
Molecular Weight438.46 g/mol
Exact Mass438.18
IUPAC Name(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]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)c2ncc(Oc3ccc(F)cc3)cn2)n1
InChIInChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)20-25-10-17(11-26-20)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1
InChIKeyQZSFGXVFAIYNNF-KBXCAEBGSA-N
XLogP4.35
TPSA102.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4S)-3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489748
3-[2-[1-[5-(4-Fluorophenoxy)pyrimidin-2-yl]ethylamino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489971
(4S)-3-[2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542091
(4S)-3-[5-fluoro-2-[[(1S)-1-[4-(2-methylpropoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542092
(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542191
(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrazin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 71542284
(S)-3-(2-((S)-1-(6-(4-fluorophenoxy)pyridin-3-yl)ethylamino)pyrimidin-4-yl)-4-isopropyloxazolidin-2-one
CID 86730283
(S)-4-isopropyl-3-(2-(((S)-1-(4-(pyrimidin-5-yloxy)phenyl)ethyl)amino)pyrimidin-4-yl)oxazolidin-2-one
CID 86730288
(4S)-3-[2-[[(1S)-1-(4-fluoro-3-methoxyphenyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489899
3-[2-[[(1S)-1-(4-phenoxyphenyl)ethyl]amino]pyrimidin-4-yl]-1,3-oxazolidin-2-one
CID 89489973
(4S)-3-[2-[[(1S)-1-(6-phenoxy-3-pyridinyl)ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489989
(4S)-3-[2-[1-[4-(oxan-4-yloxy)phenyl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 89489992

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 71542283) is (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]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-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]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)c2ncc(Oc3ccc(F)cc3)cn2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is QZSFGXVFAIYNNF-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H23FN6O3/c1-13(2)18-12-31-22(30)29(18)19-8-9-24-21(28-19)27-14(3)20-25-10-17(11-26-20)32-16-6-4-15(23)5-7-16/h4-11,13-14,18H,12H2,1-3H3,(H,24,27,28)/t14-,18+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 438.46 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[[(1S)-1-[5-(4-fluorophenoxy)pyrimidin-2-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).