[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride

C13H25ClN4O3S — CID 175536123

IUPAC[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride
SMILESCCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C.Cl
InChIInChI=1S/C13H24N4O3S.ClH/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);1H
InChIKeyDVBAOJGGSZCZHY-UHFFFAOYSA-N
MW352.89 g/mol
LogP2.17
Rot. Bonds8

About [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride

[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride (PubChem CID 175536123) has the molecular formula C13H25ClN4O3S and a molecular weight of 352.89 g/mol. Its IUPAC name is [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride.

Molecular Properties

Compound Name[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride
PubChem CID175536123
Molecular FormulaC13H25ClN4O3S
Molecular Weight352.89 g/mol
Exact Mass352.13
IUPAC Name[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride
SMILESCCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C.Cl
InChIInChI=1S/C13H24N4O3S.ClH/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);1H
InChIKeyDVBAOJGGSZCZHY-UHFFFAOYSA-N
XLogP2.17
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.89
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride?
The IUPAC name of [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride (CID 175536123) is [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride.
What is the SMILES notation for [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride?
The canonical SMILES for [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride is CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C.Cl.
What is the InChIKey of [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride?
The InChIKey is DVBAOJGGSZCZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3S.ClH/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);1H.
What are the key properties of [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride?
[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride has a molecular weight of 352.89 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride is sourced from PubChem (CID 175536123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).