(4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate

C17H15ClN2O5S — CID 139662288

IUPAC(4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate
SMILESCOc1cc(OC)nc(COS(=O)(=O)c2ccc(Cl)c3ccccc23)n1
InChIInChI=1S/C17H15ClN2O5S/c1-23-16-9-17(24-2)20-15(19-16)10-25-26(21,22)14-8-7-13(18)11-5-3-4-6-12(11)14/h3-9H,10H2,1-2H3
InChIKeyYOFDLYZZFBINST-UHFFFAOYSA-N
MW394.84 g/mol
LogP3.21
Rot. Bonds6

About (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate

(4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate (PubChem CID 139662288) has the molecular formula C17H15ClN2O5S and a molecular weight of 394.84 g/mol. Its IUPAC name is (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate.

Molecular Properties

Compound Name(4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate
PubChem CID139662288
Molecular FormulaC17H15ClN2O5S
Molecular Weight394.84 g/mol
Exact Mass394.04
IUPAC Name(4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate
SMILESCOc1cc(OC)nc(COS(=O)(=O)c2ccc(Cl)c3ccccc23)n1
InChIInChI=1S/C17H15ClN2O5S/c1-23-16-9-17(24-2)20-15(19-16)10-25-26(21,22)14-8-7-13(18)11-5-3-4-6-12(11)14/h3-9H,10H2,1-2H3
InChIKeyYOFDLYZZFBINST-UHFFFAOYSA-N
XLogP3.21
TPSA87.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 53.21
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-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate?
The IUPAC name of (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate (CID 139662288) is (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate.
What is the SMILES notation for (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate?
The canonical SMILES for (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate is COc1cc(OC)nc(COS(=O)(=O)c2ccc(Cl)c3ccccc23)n1.
What is the InChIKey of (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate?
The InChIKey is YOFDLYZZFBINST-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O5S/c1-23-16-9-17(24-2)20-15(19-16)10-25-26(21,22)14-8-7-13(18)11-5-3-4-6-12(11)14/h3-9H,10H2,1-2H3.
What are the key properties of (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate?
(4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate has a molecular weight of 394.84 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dimethoxypyrimidin-2-yl)methyl 4-chloronaphthalene-1-sulfonate is sourced from PubChem (CID 139662288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).