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

C35H34N6O4 — CID 123431795

IUPAC2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
SMILESCc1ccnc(CC(=O)c2cc(Oc3cncnc3)ccn2)c1.O=C(CC1CCCCC1)c1cc(Oc2cccnc2)ccn1
InChIInChI=1S/C18H20N2O2.C17H14N4O2/c21-18(11-14-5-2-1-3-6-14)17-12-15(8-10-20-17)22-16-7-4-9-19-13-16;1-12-2-4-20-13(6-12)7-17(22)16-8-14(3-5-21-16)23-15-9-18-11-19-10-15/h4,7-10,12-14H,1-3,5-6,11H2;2-6,8-11H,7H2,1H3
InChIKeyZJWAFXNJZWLFOF-UHFFFAOYSA-N
MW602.70 g/mol
LogP7.21
Rot. Bonds10

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

2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone (PubChem CID 123431795) has the molecular formula C35H34N6O4 and a molecular weight of 602.70 g/mol. Its IUPAC name is 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-methyl-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-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
PubChem CID123431795
Molecular FormulaC35H34N6O4
Molecular Weight602.70 g/mol
Exact Mass602.26
IUPAC Name2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone
SMILESCc1ccnc(CC(=O)c2cc(Oc3cncnc3)ccn2)c1.O=C(CC1CCCCC1)c1cc(Oc2cccnc2)ccn1
InChIInChI=1S/C18H20N2O2.C17H14N4O2/c21-18(11-14-5-2-1-3-6-14)17-12-15(8-10-20-17)22-16-7-4-9-19-13-16;1-12-2-4-20-13(6-12)7-17(22)16-8-14(3-5-21-16)23-15-9-18-11-19-10-15/h4,7-10,12-14H,1-3,5-6,11H2;2-6,8-11H,7H2,1H3
InChIKeyZJWAFXNJZWLFOF-UHFFFAOYSA-N
XLogP7.21
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.70
LogP ≤ 57.21
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-methyl-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-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone (CID 123431795) is 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-methyl-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-methyl-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-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone is Cc1ccnc(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-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone?
The InChIKey is ZJWAFXNJZWLFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2.C17H14N4O2/c21-18(11-14-5-2-1-3-6-14)17-12-15(8-10-20-17)22-16-7-4-9-19-13-16;1-12-2-4-20-13(6-12)7-17(22)16-8-14(3-5-21-16)23-15-9-18-11-19-10-15/h4,7-10,12-14H,1-3,5-6,11H2;2-6,8-11H,7H2,1H3.
What are the key properties of 2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone?
2-cyclohexyl-1-(4-pyridin-3-yloxy-2-pyridinyl)ethanone;2-(4-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone has a molecular weight of 602.70 g/mol, XLogP of 7.21, 10 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-methyl-2-pyridinyl)-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone is sourced from PubChem (CID 123431795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).