N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

C13H14F3N5O2 — CID 97207000

IUPACN-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCCc2noc([C@@H]3CCCO3)n2)n1
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)9-3-5-17-12(19-9)18-6-4-10-20-11(23-21-10)8-2-1-7-22-8/h3,5,8H,1-2,4,6-7H2,(H,17,18,19)/t8-/m0/s1
InChIKeyVBUROVHRIPYCKL-QMMMGPOBSA-N
MW329.28 g/mol
LogP2.38
Rot. Bonds5

About N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 97207000) has the molecular formula C13H14F3N5O2 and a molecular weight of 329.28 g/mol. Its IUPAC name is N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
PubChem CID97207000
Molecular FormulaC13H14F3N5O2
Molecular Weight329.28 g/mol
Exact Mass329.11
IUPAC NameN-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
SMILESFC(F)(F)c1ccnc(NCCc2noc([C@@H]3CCCO3)n2)n1
InChIInChI=1S/C13H14F3N5O2/c14-13(15,16)9-3-5-17-12(19-9)18-6-4-10-20-11(23-21-10)8-2-1-7-22-8/h3,5,8H,1-2,4,6-7H2,(H,17,18,19)/t8-/m0/s1
InChIKeyVBUROVHRIPYCKL-QMMMGPOBSA-N
XLogP2.38
TPSA85.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.28
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine (CID 97207000) is N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is FC(F)(F)c1ccnc(NCCc2noc([C@@H]3CCCO3)n2)n1.
What is the InChIKey of N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is VBUROVHRIPYCKL-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14F3N5O2/c14-13(15,16)9-3-5-17-12(19-9)18-6-4-10-20-11(23-21-10)8-2-1-7-22-8/h3,5,8H,1-2,4,6-7H2,(H,17,18,19)/t8-/m0/s1.
What are the key properties of N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine?
N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 329.28 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[(2S)-oxolan-2-yl]-1,2,4-oxadiazol-3-yl]ethyl]-4-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 97207000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).