[5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate

C13H24N4O3S — CID 138396146

IUPAC[5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
SMILES[2H]N(CC)c1nc(C)c(CCCC)c(OS(=O)(=O)N(C)C)n1
InChIInChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)/i/hD
InChIKeyDSKJPMWIHSOYEA-DYCDLGHISA-N
MW317.43 g/mol
LogP1.74
Rot. Bonds8

About [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate

[5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate (PubChem CID 138396146) has the molecular formula C13H24N4O3S and a molecular weight of 317.43 g/mol. Its IUPAC name is [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate.

Molecular Properties

Compound Name[5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
PubChem CID138396146
Molecular FormulaC13H24N4O3S
Molecular Weight317.43 g/mol
Exact Mass317.16
IUPAC Name[5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
SMILES[2H]N(CC)c1nc(C)c(CCCC)c(OS(=O)(=O)N(C)C)n1
InChIInChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)/i/hD
InChIKeyDSKJPMWIHSOYEA-DYCDLGHISA-N
XLogP1.74
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate?
The IUPAC name of [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate (CID 138396146) is [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate.
What is the SMILES notation for [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate?
The canonical SMILES for [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate is [2H]N(CC)c1nc(C)c(CCCC)c(OS(=O)(=O)N(C)C)n1.
What is the InChIKey of [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate?
The InChIKey is DSKJPMWIHSOYEA-DYCDLGHISA-N. The full InChI is InChI=1S/C13H24N4O3S/c1-6-8-9-11-10(3)15-13(14-7-2)16-12(11)20-21(18,19)17(4)5/h6-9H2,1-5H3,(H,14,15,16)/i/hD.
What are the key properties of [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate?
[5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate has a molecular weight of 317.43 g/mol, XLogP of 1.74, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-[deuterio(ethyl)amino]-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate is sourced from PubChem (CID 138396146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).