7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane

C21H25ClFN5O3 — CID 71000943

IUPAC7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESFc1c(OC2CCCCC2)ncnc1OC1C2COCC1CN(c1ncc(Cl)cn1)C2
InChIInChI=1S/C21H25ClFN5O3/c22-15-6-24-21(25-7-15)28-8-13-10-29-11-14(9-28)18(13)31-20-17(23)19(26-12-27-20)30-16-4-2-1-3-5-16/h6-7,12-14,16,18H,1-5,8-11H2
InChIKeyVYMYZQRIZOGREG-UHFFFAOYSA-N
MW449.91 g/mol
LogP3.30
Rot. Bonds5

About 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane

7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 71000943) has the molecular formula C21H25ClFN5O3 and a molecular weight of 449.91 g/mol. Its IUPAC name is 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID71000943
Molecular FormulaC21H25ClFN5O3
Molecular Weight449.91 g/mol
Exact Mass449.16
IUPAC Name7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESFc1c(OC2CCCCC2)ncnc1OC1C2COCC1CN(c1ncc(Cl)cn1)C2
InChIInChI=1S/C21H25ClFN5O3/c22-15-6-24-21(25-7-15)28-8-13-10-29-11-14(9-28)18(13)31-20-17(23)19(26-12-27-20)30-16-4-2-1-3-5-16/h6-7,12-14,16,18H,1-5,8-11H2
InChIKeyVYMYZQRIZOGREG-UHFFFAOYSA-N
XLogP3.30
TPSA82.49 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.91
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane (CID 71000943) is 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane is Fc1c(OC2CCCCC2)ncnc1OC1C2COCC1CN(c1ncc(Cl)cn1)C2.
What is the InChIKey of 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is VYMYZQRIZOGREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN5O3/c22-15-6-24-21(25-7-15)28-8-13-10-29-11-14(9-28)18(13)31-20-17(23)19(26-12-27-20)30-16-4-2-1-3-5-16/h6-7,12-14,16,18H,1-5,8-11H2.
What are the key properties of 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane?
7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 449.91 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(5-chloropyrimidin-2-yl)-9-(6-cyclohexyloxy-5-fluoropyrimidin-4-yl)oxy-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 71000943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).