ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile

C21H22N4O2 — CID 164856062

IUPACethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
SMILESCC.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C19H16N4O2.C2H6/c1-14-9-17(25-13-18-21-7-2-8-22-18)10-19(24)23(14)12-16-5-3-15(11-20)4-6-16;1-2/h2-10H,12-13H2,1H3;1-2H3
InChIKeyXUDGQXDWODGAJH-UHFFFAOYSA-N
MW362.43 g/mol
LogP3.47
Rot. Bonds5

About ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile

ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile (PubChem CID 164856062) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile.

Molecular Properties

Compound Nameethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
PubChem CID164856062
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Nameethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile
SMILESCC.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C19H16N4O2.C2H6/c1-14-9-17(25-13-18-21-7-2-8-22-18)10-19(24)23(14)12-16-5-3-15(11-20)4-6-16;1-2/h2-10H,12-13H2,1H3;1-2H3
InChIKeyXUDGQXDWODGAJH-UHFFFAOYSA-N
XLogP3.47
TPSA80.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile?
The IUPAC name of ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile (CID 164856062) is ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile.
What is the SMILES notation for ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile?
The canonical SMILES for ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile is CC.Cc1cc(OCc2ncccn2)cc(=O)n1Cc1ccc(C#N)cc1.
What is the InChIKey of ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile?
The InChIKey is XUDGQXDWODGAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O2.C2H6/c1-14-9-17(25-13-18-21-7-2-8-22-18)10-19(24)23(14)12-16-5-3-15(11-20)4-6-16;1-2/h2-10H,12-13H2,1H3;1-2H3.
What are the key properties of ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile?
ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile has a molecular weight of 362.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[[2-methyl-6-oxo-4-(pyrimidin-2-ylmethoxy)-1-pyridinyl]methyl]benzonitrile is sourced from PubChem (CID 164856062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).