3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one

C20H20ClFN6O3 — CID 89489908

IUPAC3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one
SMILESCC1OC(=O)N(c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)C1(C)C
InChIInChI=1S/C20H20ClFN6O3/c1-10(17-25-15(27-31-17)12-5-7-13(21)8-6-12)24-18-23-9-14(22)16(26-18)28-19(29)30-11(2)20(28,3)4/h5-11H,1-4H3,(H,23,24,26)/t10-,11?/m0/s1
InChIKeyNYTMZNISEVTUCT-VUWPPUDQSA-N
MW446.87 g/mol
LogP4.62
Rot. Bonds5

About 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one

3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one (PubChem CID 89489908) has the molecular formula C20H20ClFN6O3 and a molecular weight of 446.87 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one
PubChem CID89489908
Molecular FormulaC20H20ClFN6O3
Molecular Weight446.87 g/mol
Exact Mass446.13
IUPAC Name3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one
SMILESCC1OC(=O)N(c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)C1(C)C
InChIInChI=1S/C20H20ClFN6O3/c1-10(17-25-15(27-31-17)12-5-7-13(21)8-6-12)24-18-23-9-14(22)16(26-18)28-19(29)30-11(2)20(28,3)4/h5-11H,1-4H3,(H,23,24,26)/t10-,11?/m0/s1
InChIKeyNYTMZNISEVTUCT-VUWPPUDQSA-N
XLogP4.62
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one (CID 89489908) is 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one is CC1OC(=O)N(c2nc(N[C@@H](C)c3nc(-c4ccc(Cl)cc4)no3)ncc2F)C1(C)C.
What is the InChIKey of 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one?
The InChIKey is NYTMZNISEVTUCT-VUWPPUDQSA-N. The full InChI is InChI=1S/C20H20ClFN6O3/c1-10(17-25-15(27-31-17)12-5-7-13(21)8-6-12)24-18-23-9-14(22)16(26-18)28-19(29)30-11(2)20(28,3)4/h5-11H,1-4H3,(H,23,24,26)/t10-,11?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one has a molecular weight of 446.87 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5-trimethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).