4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline

C22H27N5O2 — CID 66750270

IUPAC4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline
SMILESNc1ccc(-c2cc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1
InChIInChI=1S/C22H27N5O2/c23-15-3-1-14(2-4-15)20-9-21(26-10-16-5-6-17(11-26)28-16)25-22(24-20)27-12-18-7-8-19(13-27)29-18/h1-4,9,16-19H,5-8,10-13,23H2
InChIKeyWIKDVDOXRQMLRG-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.46
Rot. Bonds3

About 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline

4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline (PubChem CID 66750270) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline.

Molecular Properties

Compound Name4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline
PubChem CID66750270
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline
SMILESNc1ccc(-c2cc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1
InChIInChI=1S/C22H27N5O2/c23-15-3-1-14(2-4-15)20-9-21(26-10-16-5-6-17(11-26)28-16)25-22(24-20)27-12-18-7-8-19(13-27)29-18/h1-4,9,16-19H,5-8,10-13,23H2
InChIKeyWIKDVDOXRQMLRG-UHFFFAOYSA-N
XLogP2.46
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline?
The IUPAC name of 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline (CID 66750270) is 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline.
What is the SMILES notation for 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline?
The canonical SMILES for 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline is Nc1ccc(-c2cc(N3CC4CCC(C3)O4)nc(N3CC4CCC(C3)O4)n2)cc1.
What is the InChIKey of 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline?
The InChIKey is WIKDVDOXRQMLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c23-15-3-1-14(2-4-15)20-9-21(26-10-16-5-6-17(11-26)28-16)25-22(24-20)27-12-18-7-8-19(13-27)29-18/h1-4,9,16-19H,5-8,10-13,23H2.
What are the key properties of 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline?
4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline has a molecular weight of 393.49 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,6-bis(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)pyrimidin-4-yl]aniline is sourced from PubChem (CID 66750270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).