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(4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

C20H21FN6O3 — CID 90347636

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H21FN6O3/c1-11(2)15-10-29-20(28)27(15)16-8-9-22-19(24-16)23-12(3)18-25-17(26-30-18)13-4-6-14(21)7-5-13/h4-9,11-12,15H,10H2,1-3H3,(H,22,23,24)/t12?,15-/m1/s1
InChIKeyVXBCBCASQHFSAS-WPZCJLIBSA-N
MW412.43 g/mol
LogP3.82
Rot. Bonds6

About (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90347636) has the molecular formula C20H21FN6O3 and a molecular weight of 412.43 g/mol. Its IUPAC name is (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90347636
Molecular FormulaC20H21FN6O3
Molecular Weight412.43 g/mol
Exact Mass412.17
IUPAC Name(4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1nc(-c2ccc(F)cc2)no1
InChIInChI=1S/C20H21FN6O3/c1-11(2)15-10-29-20(28)27(15)16-8-9-22-19(24-16)23-12(3)18-25-17(26-30-18)13-4-6-14(21)7-5-13/h4-9,11-12,15H,10H2,1-3H3,(H,22,23,24)/t12?,15-/m1/s1
InChIKeyVXBCBCASQHFSAS-WPZCJLIBSA-N
XLogP3.82
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90347636) is (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(Nc1nccc(N2C(=O)OC[C@@H]2C(C)C)n1)c1nc(-c2ccc(F)cc2)no1.
What is the InChIKey of (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is VXBCBCASQHFSAS-WPZCJLIBSA-N. The full InChI is InChI=1S/C20H21FN6O3/c1-11(2)15-10-29-20(28)27(15)16-8-9-22-19(24-16)23-12(3)18-25-17(26-30-18)13-4-6-14(21)7-5-13/h4-9,11-12,15H,10H2,1-3H3,(H,22,23,24)/t12?,15-/m1/s1.
What are the key properties of (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 412.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[2-[1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]ethylamino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90347636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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