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

C24H25FN4O3 — CID 71542191

IUPAC(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)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)c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H25FN4O3/c1-15(2)21-14-31-24(30)29(21)22-12-13-26-23(28-22)27-16(3)17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h4-13,15-16,21H,14H2,1-3H3,(H,26,27,28)/t16-,21+/m0/s1
InChIKeyIPBMCQWLGDMECF-HRAATJIYSA-N
MW436.49 g/mol
LogP5.56
Rot. Bonds7

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

(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 71542191) has the molecular formula C24H25FN4O3 and a molecular weight of 436.49 g/mol. Its IUPAC name is (4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID71542191
Molecular FormulaC24H25FN4O3
Molecular Weight436.49 g/mol
Exact Mass436.19
IUPAC Name(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)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)c2ccc(Oc3ccc(F)cc3)cc2)n1
InChIInChI=1S/C24H25FN4O3/c1-15(2)21-14-31-24(30)29(21)22-12-13-26-23(28-22)27-16(3)17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h4-13,15-16,21H,14H2,1-3H3,(H,26,27,28)/t16-,21+/m0/s1
InChIKeyIPBMCQWLGDMECF-HRAATJIYSA-N
XLogP5.56
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.49
LogP ≤ 55.56
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-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (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) is (4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)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-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)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)c2ccc(Oc3ccc(F)cc3)cc2)n1.
What is the InChIKey of (4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IPBMCQWLGDMECF-HRAATJIYSA-N. The full InChI is InChI=1S/C24H25FN4O3/c1-15(2)21-14-31-24(30)29(21)22-12-13-26-23(28-22)27-16(3)17-4-8-19(9-5-17)32-20-10-6-18(25)7-11-20/h4-13,15-16,21H,14H2,1-3H3,(H,26,27,28)/t16-,21+/m0/s1.
What are the key properties of (4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[[(1S)-1-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 436.49 g/mol, XLogP of 5.56, 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-[4-(4-fluorophenoxy)phenyl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 71542191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).