2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone

C36H36N6O4 — CID 123722688

IUPAC2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
SMILESCCc1ccnc(CC(=O)c2cc(Oc3cncnc3)ccn2)c1.O=C(CC1CCCCC1)c1cc(Oc2cccnc2)ccn1
InChIInChI=1S/C18H16N4O2.C18H20N2O2/c1-2-13-3-5-21-14(7-13)8-18(23)17-9-15(4-6-22-17)24-16-10-19-12-20-11-16;21-18(11-14-5-2-1-3-6-14)17-12-15(8-10-20-17)22-16-7-4-9-19-13-16/h3-7,9-12H,2,8H2,1H3;4,7-10,12-14H,1-3,5-6,11H2
InChIKeyGRWSBXVKSJOFGQ-UHFFFAOYSA-N
MW616.72 g/mol
LogP7.47
Rot. Bonds11

About 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone

2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone (PubChem CID 123722688) has the molecular formula C36H36N6O4 and a molecular weight of 616.72 g/mol. Its IUPAC name is 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
PubChem CID123722688
Molecular FormulaC36H36N6O4
Molecular Weight616.72 g/mol
Exact Mass616.28
IUPAC Name2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
SMILESCCc1ccnc(CC(=O)c2cc(Oc3cncnc3)ccn2)c1.O=C(CC1CCCCC1)c1cc(Oc2cccnc2)ccn1
InChIInChI=1S/C18H16N4O2.C18H20N2O2/c1-2-13-3-5-21-14(7-13)8-18(23)17-9-15(4-6-22-17)24-16-10-19-12-20-11-16;21-18(11-14-5-2-1-3-6-14)17-12-15(8-10-20-17)22-16-7-4-9-19-13-16/h3-7,9-12H,2,8H2,1H3;4,7-10,12-14H,1-3,5-6,11H2
InChIKeyGRWSBXVKSJOFGQ-UHFFFAOYSA-N
XLogP7.47
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.72
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone?
The IUPAC name of 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone (CID 123722688) is 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone.
What is the SMILES notation for 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone?
The canonical SMILES for 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone is CCc1ccnc(CC(=O)c2cc(Oc3cncnc3)ccn2)c1.O=C(CC1CCCCC1)c1cc(Oc2cccnc2)ccn1.
What is the InChIKey of 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone?
The InChIKey is GRWSBXVKSJOFGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2.C18H20N2O2/c1-2-13-3-5-21-14(7-13)8-18(23)17-9-15(4-6-22-17)24-16-10-19-12-20-11-16;21-18(11-14-5-2-1-3-6-14)17-12-15(8-10-20-17)22-16-7-4-9-19-13-16/h3-7,9-12H,2,8H2,1H3;4,7-10,12-14H,1-3,5-6,11H2.
What are the key properties of 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone?
2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone has a molecular weight of 616.72 g/mol, XLogP of 7.47, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-ethyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone is sourced from PubChem (CID 123722688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).