[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate

C13H24N4O4S — CID 156633615

IUPAC[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate
SMILESCCCCc1c(C)nc(NCC)nc1OS(=O)(=O)ON(C)C
InChIInChI=1S/C13H24N4O4S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-22(18,19)21-17(4)5/h6-9H2,1-5H3,(H,14,15,16)
InChIKeyHNLRIRXASVJEMH-UHFFFAOYSA-N
MW332.43 g/mol
LogP1.68
Rot. Bonds9

About [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate

[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate (PubChem CID 156633615) has the molecular formula C13H24N4O4S and a molecular weight of 332.43 g/mol. Its IUPAC name is [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate.

Molecular Properties

Compound Name[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate
PubChem CID156633615
Molecular FormulaC13H24N4O4S
Molecular Weight332.43 g/mol
Exact Mass332.15
IUPAC Name[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate
SMILESCCCCc1c(C)nc(NCC)nc1OS(=O)(=O)ON(C)C
InChIInChI=1S/C13H24N4O4S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-22(18,19)21-17(4)5/h6-9H2,1-5H3,(H,14,15,16)
InChIKeyHNLRIRXASVJEMH-UHFFFAOYSA-N
XLogP1.68
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate?
The IUPAC name of [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate (CID 156633615) is [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate.
What is the SMILES notation for [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate?
The canonical SMILES for [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate is CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)ON(C)C.
What is the InChIKey of [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate?
The InChIKey is HNLRIRXASVJEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O4S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-22(18,19)21-17(4)5/h6-9H2,1-5H3,(H,14,15,16).
What are the key properties of [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate?
[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate has a molecular weight of 332.43 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate is sourced from PubChem (CID 156633615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).