N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

C17H20FN3O2 — CID 54582822

IUPACN-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(F)ccc1-c1cncc(CNC[C@@H]2CCCO2)n1
InChIInChI=1S/C17H20FN3O2/c1-22-17-7-12(18)4-5-15(17)16-11-20-9-13(21-16)8-19-10-14-3-2-6-23-14/h4-5,7,9,11,14,19H,2-3,6,8,10H2,1H3/t14-/m0/s1
InChIKeyCEASKHRUQMAIIZ-AWEZNQCLSA-N
MW317.36 g/mol
LogP2.56
Rot. Bonds6

About N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine

N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (PubChem CID 54582822) has the molecular formula C17H20FN3O2 and a molecular weight of 317.36 g/mol. Its IUPAC name is N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.

Molecular Properties

Compound NameN-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
PubChem CID54582822
Molecular FormulaC17H20FN3O2
Molecular Weight317.36 g/mol
Exact Mass317.15
IUPAC NameN-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine
SMILESCOc1cc(F)ccc1-c1cncc(CNC[C@@H]2CCCO2)n1
InChIInChI=1S/C17H20FN3O2/c1-22-17-7-12(18)4-5-15(17)16-11-20-9-13(21-16)8-19-10-14-3-2-6-23-14/h4-5,7,9,11,14,19H,2-3,6,8,10H2,1H3/t14-/m0/s1
InChIKeyCEASKHRUQMAIIZ-AWEZNQCLSA-N
XLogP2.56
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The IUPAC name of N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine (CID 54582822) is N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine.
What is the SMILES notation for N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The canonical SMILES for N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is COc1cc(F)ccc1-c1cncc(CNC[C@@H]2CCCO2)n1.
What is the InChIKey of N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
The InChIKey is CEASKHRUQMAIIZ-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20FN3O2/c1-22-17-7-12(18)4-5-15(17)16-11-20-9-13(21-16)8-19-10-14-3-2-6-23-14/h4-5,7,9,11,14,19H,2-3,6,8,10H2,1H3/t14-/m0/s1.
What are the key properties of N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine?
N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine has a molecular weight of 317.36 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(4-fluoro-2-methoxyphenyl)pyrazin-2-yl]methyl]-1-[(2S)-oxolan-2-yl]methanamine is sourced from PubChem (CID 54582822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).