3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

C20H16BrN5O2 — CID 138682075

IUPAC3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(OCc3ccnc(Br)c3)nc2)no1
InChIInChI=1S/C20H16BrN5O2/c21-18-9-14(5-7-23-18)12-27-19-4-3-13(11-25-19)8-15-10-17(28-26-15)16-2-1-6-24-20(16)22/h1-7,9-11H,8,12H2,(H2,22,24)
InChIKeyNGADMZUUFGQELY-UHFFFAOYSA-N
MW438.29 g/mol
LogP4.04
Rot. Bonds6

About 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine

3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (PubChem CID 138682075) has the molecular formula C20H16BrN5O2 and a molecular weight of 438.29 g/mol. Its IUPAC name is 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
PubChem CID138682075
Molecular FormulaC20H16BrN5O2
Molecular Weight438.29 g/mol
Exact Mass437.05
IUPAC Name3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine
SMILESNc1ncccc1-c1cc(Cc2ccc(OCc3ccnc(Br)c3)nc2)no1
InChIInChI=1S/C20H16BrN5O2/c21-18-9-14(5-7-23-18)12-27-19-4-3-13(11-25-19)8-15-10-17(28-26-15)16-2-1-6-24-20(16)22/h1-7,9-11H,8,12H2,(H2,22,24)
InChIKeyNGADMZUUFGQELY-UHFFFAOYSA-N
XLogP4.04
TPSA99.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.29
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The IUPAC name of 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine (CID 138682075) is 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The canonical SMILES for 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is Nc1ncccc1-c1cc(Cc2ccc(OCc3ccnc(Br)c3)nc2)no1.
What is the InChIKey of 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
The InChIKey is NGADMZUUFGQELY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN5O2/c21-18-9-14(5-7-23-18)12-27-19-4-3-13(11-25-19)8-15-10-17(28-26-15)16-2-1-6-24-20(16)22/h1-7,9-11H,8,12H2,(H2,22,24).
What are the key properties of 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine?
3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine has a molecular weight of 438.29 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[6-[(2-bromo-4-pyridinyl)methoxy]-3-pyridinyl]methyl]-1,2-oxazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 138682075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).