3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine

C21H20FN5O2 — CID 89261568

IUPAC3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine
SMILESNc1ccc(C2CC(Cc3ccc(OCc4ccccn4)c(F)c3)=NO2)c(N)n1
InChIInChI=1S/C21H20FN5O2/c22-17-10-13(4-6-18(17)28-12-14-3-1-2-8-25-14)9-15-11-19(29-27-15)16-5-7-20(23)26-21(16)24/h1-8,10,19H,9,11-12H2,(H4,23,24,26)
InChIKeyVIMNGPWAKCXZMM-UHFFFAOYSA-N
MW393.42 g/mol
LogP3.42
Rot. Bonds6

About 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine

3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine (PubChem CID 89261568) has the molecular formula C21H20FN5O2 and a molecular weight of 393.42 g/mol. Its IUPAC name is 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine.

Molecular Properties

Compound Name3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine
PubChem CID89261568
Molecular FormulaC21H20FN5O2
Molecular Weight393.42 g/mol
Exact Mass393.16
IUPAC Name3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine
SMILESNc1ccc(C2CC(Cc3ccc(OCc4ccccn4)c(F)c3)=NO2)c(N)n1
InChIInChI=1S/C21H20FN5O2/c22-17-10-13(4-6-18(17)28-12-14-3-1-2-8-25-14)9-15-11-19(29-27-15)16-5-7-20(23)26-21(16)24/h1-8,10,19H,9,11-12H2,(H4,23,24,26)
InChIKeyVIMNGPWAKCXZMM-UHFFFAOYSA-N
XLogP3.42
TPSA108.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine?
The IUPAC name of 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine (CID 89261568) is 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine.
What is the SMILES notation for 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine?
The canonical SMILES for 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine is Nc1ccc(C2CC(Cc3ccc(OCc4ccccn4)c(F)c3)=NO2)c(N)n1.
What is the InChIKey of 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine?
The InChIKey is VIMNGPWAKCXZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O2/c22-17-10-13(4-6-18(17)28-12-14-3-1-2-8-25-14)9-15-11-19(29-27-15)16-5-7-20(23)26-21(16)24/h1-8,10,19H,9,11-12H2,(H4,23,24,26).
What are the key properties of 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine?
3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine has a molecular weight of 393.42 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-fluoro-4-(pyridin-2-ylmethoxy)phenyl]methyl]-4,5-dihydro-1,2-oxazol-5-yl]pyridine-2,6-diamine is sourced from PubChem (CID 89261568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).