methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate

C14H18N4O4S2 — CID 175241865

IUPACmethylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate
SMILESCNOS(=O)(=O)c1cc(NCCO)nc(SCc2ccccc2)n1
InChIInChI=1S/C14H18N4O4S2/c1-15-22-24(20,21)13-9-12(16-7-8-19)17-14(18-13)23-10-11-5-3-2-4-6-11/h2-6,9,15,19H,7-8,10H2,1H3,(H,16,17,18)
InChIKeyWOJSHIZTPOUIIF-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.01
Rot. Bonds9

About methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate

methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate (PubChem CID 175241865) has the molecular formula C14H18N4O4S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate.

Molecular Properties

Compound Namemethylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate
PubChem CID175241865
Molecular FormulaC14H18N4O4S2
Molecular Weight370.46 g/mol
Exact Mass370.08
IUPAC Namemethylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate
SMILESCNOS(=O)(=O)c1cc(NCCO)nc(SCc2ccccc2)n1
InChIInChI=1S/C14H18N4O4S2/c1-15-22-24(20,21)13-9-12(16-7-8-19)17-14(18-13)23-10-11-5-3-2-4-6-11/h2-6,9,15,19H,7-8,10H2,1H3,(H,16,17,18)
InChIKeyWOJSHIZTPOUIIF-UHFFFAOYSA-N
XLogP1.01
TPSA113.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate?
The IUPAC name of methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate (CID 175241865) is methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate.
What is the SMILES notation for methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate?
The canonical SMILES for methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate is CNOS(=O)(=O)c1cc(NCCO)nc(SCc2ccccc2)n1.
What is the InChIKey of methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate?
The InChIKey is WOJSHIZTPOUIIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4S2/c1-15-22-24(20,21)13-9-12(16-7-8-19)17-14(18-13)23-10-11-5-3-2-4-6-11/h2-6,9,15,19H,7-8,10H2,1H3,(H,16,17,18).
What are the key properties of methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate?
methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate has a molecular weight of 370.46 g/mol, XLogP of 1.01, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methylamino 2-benzylsulfanyl-6-(2-hydroxyethylamino)pyrimidine-4-sulfonate is sourced from PubChem (CID 175241865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).