IUPAC name
5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamate
SMILES
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
Compound class
Fungicide
Therapeutic area
Fungicide
Common name
bupirimate
IUPAC name
5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamate
SMILES
CCCCc1c(C)nc(NCC)nc1OS(=O)(=O)N(C)C
INCHI
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)
FORMULA
C13H24N4O3S
Common name
bupirimate
IUPAC name
5-butyl-2-(ethylamino)-6-methyl-4-pyrimidinyl dimethylsulfamate
Molecular weight
316.420
clogP
2.105
clogS
-4.243
HBond Acceptor
5
HBond Donor
1
Total Polar Surface Area
87.65
Number of Rings
1
Rotatable Bond
7
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF01627 | N-(dihydroxy-λ3-sulfanyl)-N-methyl-methanamine |
|
[S](O)(O)N(C)C | 0.0041 |
| FDBF06821 | N-ethyl-4,5-dimethylpyrimidin-2-amine |
|
C(C)Nc1ncc(c([n]1)C)C | 0.0003 |
| FDBF06822 | 2-(ethylamino)-6-methylpyrimidin-4(1H)-one |
|
CCNC1=NC(=O)C=C(C)N1 | 0.0007 |
| FDBF06824 | 5-ethyl-4-methylpyrimidin-2-amine |
|
CCc1cnc([n]c1C)N | 0.0003 |
| FDBF06825 | 5-butyl-4-methylpyrimidin-2-amine |
|
C(CC)Cc1cnc([n]c1C)N | 0.0003 |
| FDBF06826 | N,5-diethyl-4-methylpyrimidin-2-amine |
|
C(C)Nc1ncc(c([n]1)C)CC | 0.0003 |
| FDBF06827 | 2-(ethylamino)-5,6-dimethylpyrimidin-4(1H)-one |
|
CCNC1=NC(=O)C(C)=C(C)N1 | 0.0007 |
| FDBF06828 | 5-ethyl-2-(ethylamino)-6-methylpyrimidin-4(1H)-one |
|
CCNC1=NC(=O)C(CC)=C(C)N1 | 0.0007 |
16 ,
2
