6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane

C9H10ClN3O — CID 121201243

IUPAC6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESClc1cc(N2C3COCC2C3)ncn1
InChIInChI=1S/C9H10ClN3O/c10-8-2-9(12-5-11-8)13-6-1-7(13)4-14-3-6/h2,5-7H,1,3-4H2
InChIKeyYPGGUORSVVNAGC-UHFFFAOYSA-N
MW211.65 g/mol
LogP1.11
Rot. Bonds1

About 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane

6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane (PubChem CID 121201243) has the molecular formula C9H10ClN3O and a molecular weight of 211.65 g/mol. Its IUPAC name is 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane
PubChem CID121201243
Molecular FormulaC9H10ClN3O
Molecular Weight211.65 g/mol
Exact Mass211.05
IUPAC Name6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane
SMILESClc1cc(N2C3COCC2C3)ncn1
InChIInChI=1S/C9H10ClN3O/c10-8-2-9(12-5-11-8)13-6-1-7(13)4-14-3-6/h2,5-7H,1,3-4H2
InChIKeyYPGGUORSVVNAGC-UHFFFAOYSA-N
XLogP1.11
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.65
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane?
The IUPAC name of 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane (CID 121201243) is 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane?
The canonical SMILES for 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane is Clc1cc(N2C3COCC2C3)ncn1.
What is the InChIKey of 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane?
The InChIKey is YPGGUORSVVNAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3O/c10-8-2-9(12-5-11-8)13-6-1-7(13)4-14-3-6/h2,5-7H,1,3-4H2.
What are the key properties of 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane?
6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane has a molecular weight of 211.65 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-chloropyrimidin-4-yl)-3-oxa-6-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 121201243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).