2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone

C31H29N7O4S — CID 123423952

IUPAC2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(CC1CCCCC1)c1cc(Oc2cncnc2)ccn1.O=C(Cc1nccs1)c1cc(Oc2cncnc2)ccn1
InChIInChI=1S/C17H19N3O2.C14H10N4O2S/c21-17(8-13-4-2-1-3-5-13)16-9-14(6-7-20-16)22-15-10-18-12-19-11-15;19-13(6-14-18-3-4-21-14)12-5-10(1-2-17-12)20-11-7-15-9-16-8-11/h6-7,9-13H,1-5,8H2;1-5,7-9H,6H2
InChIKeyLNXHZVYGZYWMQX-UHFFFAOYSA-N
MW595.69 g/mol
LogP6.36
Rot. Bonds10

About 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone

2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone (PubChem CID 123423952) has the molecular formula C31H29N7O4S and a molecular weight of 595.69 g/mol. Its IUPAC name is 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
PubChem CID123423952
Molecular FormulaC31H29N7O4S
Molecular Weight595.69 g/mol
Exact Mass595.20
IUPAC Name2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone
SMILESO=C(CC1CCCCC1)c1cc(Oc2cncnc2)ccn1.O=C(Cc1nccs1)c1cc(Oc2cncnc2)ccn1
InChIInChI=1S/C17H19N3O2.C14H10N4O2S/c21-17(8-13-4-2-1-3-5-13)16-9-14(6-7-20-16)22-15-10-18-12-19-11-15;19-13(6-14-18-3-4-21-14)12-5-10(1-2-17-12)20-11-7-15-9-16-8-11/h6-7,9-13H,1-5,8H2;1-5,7-9H,6H2
InChIKeyLNXHZVYGZYWMQX-UHFFFAOYSA-N
XLogP6.36
TPSA142.83 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone?
The IUPAC name of 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone (CID 123423952) is 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone.
What is the SMILES notation for 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone?
The canonical SMILES for 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone is O=C(CC1CCCCC1)c1cc(Oc2cncnc2)ccn1.O=C(Cc1nccs1)c1cc(Oc2cncnc2)ccn1.
What is the InChIKey of 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone?
The InChIKey is LNXHZVYGZYWMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2.C14H10N4O2S/c21-17(8-13-4-2-1-3-5-13)16-9-14(6-7-20-16)22-15-10-18-12-19-11-15;19-13(6-14-18-3-4-21-14)12-5-10(1-2-17-12)20-11-7-15-9-16-8-11/h6-7,9-13H,1-5,8H2;1-5,7-9H,6H2.
What are the key properties of 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone?
2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone has a molecular weight of 595.69 g/mol, XLogP of 6.36, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-(4-pyrimidin-5-yloxy-2-pyridinyl)ethanone;1-(4-pyrimidin-5-yloxy-2-pyridinyl)-2-(1,3-thiazol-2-yl)ethanone is sourced from PubChem (CID 123423952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).