(4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate

C11H18N2O5S — CID 139662301

IUPAC(4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate
SMILESCCOc1cc(OCC)nc(COS(=O)(=O)CC)n1
InChIInChI=1S/C11H18N2O5S/c1-4-16-10-7-11(17-5-2)13-9(12-10)8-18-19(14,15)6-3/h7H,4-6,8H2,1-3H3
InChIKeyGFNOAUZJNMKZOG-UHFFFAOYSA-N
MW290.34 g/mol
LogP1.14
Rot. Bonds8

About (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate

(4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate (PubChem CID 139662301) has the molecular formula C11H18N2O5S and a molecular weight of 290.34 g/mol. Its IUPAC name is (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate.

Molecular Properties

Compound Name(4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate
PubChem CID139662301
Molecular FormulaC11H18N2O5S
Molecular Weight290.34 g/mol
Exact Mass290.09
IUPAC Name(4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate
SMILESCCOc1cc(OCC)nc(COS(=O)(=O)CC)n1
InChIInChI=1S/C11H18N2O5S/c1-4-16-10-7-11(17-5-2)13-9(12-10)8-18-19(14,15)6-3/h7H,4-6,8H2,1-3H3
InChIKeyGFNOAUZJNMKZOG-UHFFFAOYSA-N
XLogP1.14
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate?
The IUPAC name of (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate (CID 139662301) is (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate.
What is the SMILES notation for (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate?
The canonical SMILES for (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate is CCOc1cc(OCC)nc(COS(=O)(=O)CC)n1.
What is the InChIKey of (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate?
The InChIKey is GFNOAUZJNMKZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5S/c1-4-16-10-7-11(17-5-2)13-9(12-10)8-18-19(14,15)6-3/h7H,4-6,8H2,1-3H3.
What are the key properties of (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate?
(4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate has a molecular weight of 290.34 g/mol, XLogP of 1.14, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-diethoxypyrimidin-2-yl)methyl ethanesulfonate is sourced from PubChem (CID 139662301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).