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

C20H21ClN6O3 — CID 89479204

IUPAC3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C20H21ClN6O3/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?/m0/s1
InChIKeyPEEWKHRIJDGILX-SFVWDYPZSA-N
MW428.88 g/mol
LogP4.33
Rot. Bonds6

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

3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 89479204) has the molecular formula C20H21ClN6O3 and a molecular weight of 428.88 g/mol. Its IUPAC name is 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID89479204
Molecular FormulaC20H21ClN6O3
Molecular Weight428.88 g/mol
Exact Mass428.14
IUPAC Name3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1
InChIInChI=1S/C20H21ClN6O3/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?/m0/s1
InChIKeyPEEWKHRIJDGILX-SFVWDYPZSA-N
XLogP4.33
TPSA106.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.88
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 89479204) is 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-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]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)C1COC(=O)N1c1ccnc(N[C@@H](C)c2nc(-c3ccc(Cl)cc3)no2)n1.
What is the InChIKey of 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is PEEWKHRIJDGILX-SFVWDYPZSA-N. The full InChI is InChI=1S/C20H21ClN6O3/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?/m0/s1.
What are the key properties of 3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one?
3-[2-[[(1S)-1-[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]amino]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 428.88 g/mol, XLogP of 4.33, 6 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]pyrimidin-4-yl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 89479204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).