2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine

C18H21ClN4O — CID 167956897

IUPAC2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine
SMILESClc1cccc(-c2nccc(NCCN3CC4CCC(C3)O4)n2)c1
InChIInChI=1S/C18H21ClN4O/c19-14-3-1-2-13(10-14)18-21-7-6-17(22-18)20-8-9-23-11-15-4-5-16(12-23)24-15/h1-3,6-7,10,15-16H,4-5,8-9,11-12H2,(H,20,21,22)
InChIKeyFXUPLWPLVIUKON-UHFFFAOYSA-N
MW344.85 g/mol
LogP3.07
Rot. Bonds5

About 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine

2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine (PubChem CID 167956897) has the molecular formula C18H21ClN4O and a molecular weight of 344.85 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine
PubChem CID167956897
Molecular FormulaC18H21ClN4O
Molecular Weight344.85 g/mol
Exact Mass344.14
IUPAC Name2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine
SMILESClc1cccc(-c2nccc(NCCN3CC4CCC(C3)O4)n2)c1
InChIInChI=1S/C18H21ClN4O/c19-14-3-1-2-13(10-14)18-21-7-6-17(22-18)20-8-9-23-11-15-4-5-16(12-23)24-15/h1-3,6-7,10,15-16H,4-5,8-9,11-12H2,(H,20,21,22)
InChIKeyFXUPLWPLVIUKON-UHFFFAOYSA-N
XLogP3.07
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.85
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine?
The IUPAC name of 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine (CID 167956897) is 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine?
The canonical SMILES for 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine is Clc1cccc(-c2nccc(NCCN3CC4CCC(C3)O4)n2)c1.
What is the InChIKey of 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine?
The InChIKey is FXUPLWPLVIUKON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O/c19-14-3-1-2-13(10-14)18-21-7-6-17(22-18)20-8-9-23-11-15-4-5-16(12-23)24-15/h1-3,6-7,10,15-16H,4-5,8-9,11-12H2,(H,20,21,22).
What are the key properties of 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine?
2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine has a molecular weight of 344.85 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)ethyl]pyrimidin-4-amine is sourced from PubChem (CID 167956897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).