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

C21H22ClFN6O3 — CID 89489907

IUPAC3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC(C)(C)C2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H22ClFN6O3/c1-11(17-26-15(28-32-17)12-6-8-13(22)9-7-12)25-18-24-10-14(23)16(27-18)29-19(30)31-21(4,5)20(29,2)3/h6-11H,1-5H3,(H,24,25,27)/t11-/m0/s1
InChIKeyRMOJYTBZZUWDPQ-NSHDSACASA-N
MW460.90 g/mol
LogP5.01
Rot. Bonds5

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

3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one (PubChem CID 89489907) has the molecular formula C21H22ClFN6O3 and a molecular weight of 460.90 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]-4,4,5,5-tetramethyl-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]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
PubChem CID89489907
Molecular FormulaC21H22ClFN6O3
Molecular Weight460.90 g/mol
Exact Mass460.14
IUPAC Name3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one
SMILESC[C@H](Nc1ncc(F)c(N2C(=O)OC(C)(C)C2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1
InChIInChI=1S/C21H22ClFN6O3/c1-11(17-26-15(28-32-17)12-6-8-13(22)9-7-12)25-18-24-10-14(23)16(27-18)29-19(30)31-21(4,5)20(29,2)3/h6-11H,1-5H3,(H,24,25,27)/t11-/m0/s1
InChIKeyRMOJYTBZZUWDPQ-NSHDSACASA-N
XLogP5.01
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.90
LogP ≤ 55.01
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]-4,4,5,5-tetramethyl-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]-4,4,5,5-tetramethyl-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]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one (CID 89489907) is 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-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]-4,4,5,5-tetramethyl-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]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one is C[C@H](Nc1ncc(F)c(N2C(=O)OC(C)(C)C2(C)C)n1)c1nc(-c2ccc(Cl)cc2)no1.
What is the InChIKey of 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one?
The InChIKey is RMOJYTBZZUWDPQ-NSHDSACASA-N. The full InChI is InChI=1S/C21H22ClFN6O3/c1-11(17-26-15(28-32-17)12-6-8-13(22)9-7-12)25-18-24-10-14(23)16(27-18)29-19(30)31-21(4,5)20(29,2)3/h6-11H,1-5H3,(H,24,25,27)/t11-/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]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]-5-fluoropyrimidin-4-yl]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one has a molecular weight of 460.90 g/mol, XLogP of 5.01, 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]-4,4,5,5-tetramethyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89489907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).