(1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane

C18H21N3O2 — CID 67411639

IUPAC(1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(-c2cnc(OC3C[C@H]4CC[C@@H](C3)N4)nc2)cc1
InChIInChI=1S/C18H21N3O2/c1-22-16-6-2-12(3-7-16)13-10-19-18(20-11-13)23-17-8-14-4-5-15(9-17)21-14/h2-3,6-7,10-11,14-15,17,21H,4-5,8-9H2,1H3/t14-,15+,17?
InChIKeyNMBYUBIWTRJQLL-FKEKPDDDSA-N
MW311.38 g/mol
LogP2.81
Rot. Bonds4

About (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane

(1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane (PubChem CID 67411639) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane
PubChem CID67411639
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane
SMILESCOc1ccc(-c2cnc(OC3C[C@H]4CC[C@@H](C3)N4)nc2)cc1
InChIInChI=1S/C18H21N3O2/c1-22-16-6-2-12(3-7-16)13-10-19-18(20-11-13)23-17-8-14-4-5-15(9-17)21-14/h2-3,6-7,10-11,14-15,17,21H,4-5,8-9H2,1H3/t14-,15+,17?
InChIKeyNMBYUBIWTRJQLL-FKEKPDDDSA-N
XLogP2.81
TPSA56.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane (CID 67411639) is (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane is COc1ccc(-c2cnc(OC3C[C@H]4CC[C@@H](C3)N4)nc2)cc1.
What is the InChIKey of (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane?
The InChIKey is NMBYUBIWTRJQLL-FKEKPDDDSA-N. The full InChI is InChI=1S/C18H21N3O2/c1-22-16-6-2-12(3-7-16)13-10-19-18(20-11-13)23-17-8-14-4-5-15(9-17)21-14/h2-3,6-7,10-11,14-15,17,21H,4-5,8-9H2,1H3/t14-,15+,17?.
What are the key properties of (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane?
(1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane has a molecular weight of 311.38 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[5-(4-methoxyphenyl)pyrimidin-2-yl]oxy-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 67411639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).