Bupirimate

C13H24N4O3S — CID 38884

IUPAC[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
SMILESCCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
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)
InChIKeyDSKJPMWIHSOYEA-UHFFFAOYSA-N
MW316.42 g/mol
LogP2.70
Rot. Bonds8

About Bupirimate

Bupirimate (PubChem CID 38884) has the molecular formula C13H24N4O3S and a molecular weight of 316.42 g/mol. Its IUPAC name is [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate.

Molecular Properties

Compound NameBupirimate
PubChem CID38884
Molecular FormulaC13H24N4O3S
Molecular Weight316.42 g/mol
Exact Mass316.16
IUPAC Name[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate
SMILESCCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C
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)
InChIKeyDSKJPMWIHSOYEA-UHFFFAOYSA-N
XLogP2.70
TPSA92.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms21
Complexity397

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

DE-B (5-butyl-2-amino-6methylpyrimidin-4-yldimethylsulphamate)
CID 139598311
5-Butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulphate
CID 129774988
5-Butyl-2-[ethyl(~2~H)amino]-6-methylpyrimidin-4-yl dimethylsulfamate
CID 138396146
Pyrimidine, 5-butyl-4-methyl-6-methylsulfonyloxy-2-(1-pyrrolidinyl)-
CID 616453
5-butyl-N-ethyl-4-methyl-6-propoxypyrimidin-2-amine
CID 22768200
[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;copper
CID 69634326
[5-Butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] dimethylamino sulfate
CID 156633615
methyl N-[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl]-N-methylsulfamate
CID 175212450
[5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate;hydrochloride
CID 175536123
[2-(ethylamino)-6-methyl-5-propylpyrimidin-4-yl] N,N-dimethylsulfamate
CID 11449510
N'-(4-methoxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl)propane-1,3-diamine
CID 83838853
N'-(4-methoxy-6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-2-yl)ethane-1,2-diamine
CID 83842319

Frequently Asked Questions

What is the IUPAC name of Bupirimate?
The IUPAC name of Bupirimate (CID 38884) is [5-butyl-2-(ethylamino)-6-methylpyrimidin-4-yl] N,N-dimethylsulfamate.
What is the SMILES notation for Bupirimate?
The canonical SMILES for Bupirimate is CCCCC1=C(N=C(N=C1OS(=O)(=O)N(C)C)NCC)C.
What is the InChIKey of Bupirimate?
The InChIKey is DSKJPMWIHSOYEA-UHFFFAOYSA-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).
What are the key properties of Bupirimate?
Bupirimate has a molecular weight of 316.42 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for Bupirimate is sourced from PubChem (CID 38884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).