[4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate

C13H11N3O5S — CID 140768672

IUPAC[4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate
SMILESCOS(=O)(=O)OCc1nccc(Oc2ccccc2C#N)n1
InChIInChI=1S/C13H11N3O5S/c1-19-22(17,18)20-9-12-15-7-6-13(16-12)21-11-5-3-2-4-10(11)8-14/h2-7H,9H2,1H3
InChIKeyQRBFULHQNJTJJS-UHFFFAOYSA-N
MW321.31 g/mol
LogP1.55
Rot. Bonds6

About [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate

[4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate (PubChem CID 140768672) has the molecular formula C13H11N3O5S and a molecular weight of 321.31 g/mol. Its IUPAC name is [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate.

Molecular Properties

Compound Name[4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate
PubChem CID140768672
Molecular FormulaC13H11N3O5S
Molecular Weight321.31 g/mol
Exact Mass321.04
IUPAC Name[4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate
SMILESCOS(=O)(=O)OCc1nccc(Oc2ccccc2C#N)n1
InChIInChI=1S/C13H11N3O5S/c1-19-22(17,18)20-9-12-15-7-6-13(16-12)21-11-5-3-2-4-10(11)8-14/h2-7H,9H2,1H3
InChIKeyQRBFULHQNJTJJS-UHFFFAOYSA-N
XLogP1.55
TPSA111.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.31
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate?
The IUPAC name of [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate (CID 140768672) is [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate.
What is the SMILES notation for [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate?
The canonical SMILES for [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate is COS(=O)(=O)OCc1nccc(Oc2ccccc2C#N)n1.
What is the InChIKey of [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate?
The InChIKey is QRBFULHQNJTJJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O5S/c1-19-22(17,18)20-9-12-15-7-6-13(16-12)21-11-5-3-2-4-10(11)8-14/h2-7H,9H2,1H3.
What are the key properties of [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate?
[4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate has a molecular weight of 321.31 g/mol, XLogP of 1.55, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenoxy)pyrimidin-2-yl]methyl methyl sulfate is sourced from PubChem (CID 140768672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).