3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide

C12H23N5O2S — CID 80982715

IUPAC3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide
SMILESCCNc1nc(CC)nc(NCCCS(N)(=O)=O)c1C
InChIInChI=1S/C12H23N5O2S/c1-4-10-16-11(14-5-2)9(3)12(17-10)15-7-6-8-20(13,18)19/h4-8H2,1-3H3,(H2,13,18,19)(H2,14,15,16,17)
InChIKeyGOKLXLCATWYBMF-UHFFFAOYSA-N
MW301.42 g/mol
LogP0.87
Rot. Bonds8

About 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide

3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide (PubChem CID 80982715) has the molecular formula C12H23N5O2S and a molecular weight of 301.42 g/mol. Its IUPAC name is 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide
PubChem CID80982715
Molecular FormulaC12H23N5O2S
Molecular Weight301.42 g/mol
Exact Mass301.16
IUPAC Name3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide
SMILESCCNc1nc(CC)nc(NCCCS(N)(=O)=O)c1C
InChIInChI=1S/C12H23N5O2S/c1-4-10-16-11(14-5-2)9(3)12(17-10)15-7-6-8-20(13,18)19/h4-8H2,1-3H3,(H2,13,18,19)(H2,14,15,16,17)
InChIKeyGOKLXLCATWYBMF-UHFFFAOYSA-N
XLogP0.87
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.42
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-N,2-diethyl-5-methyl-4-N-propylpyrimidine-4,6-diamine
CID 80980725
6-N,2-diethyl-5-methyl-4-N-(5-methylhexyl)pyrimidine-4,6-diamine
CID 115327660
6-N-ethyl-5-methyl-4-N-(2-methylsulfonylethyl)-2-propylpyrimidine-4,6-diamine
CID 80987408
3-[[2-ethyl-6-(methylamino)pyrimidin-4-yl]amino]propane-1-sulfonamide
CID 80934884
4-N-[2-(diethylamino)ethyl]-6-N,2-diethyl-5-methylpyrimidine-4,6-diamine
CID 80980989
2-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]-2-methylpropanamide
CID 80982855
3-[(2-tert-butyl-6-chloro-5-methylpyrimidin-4-yl)amino]propane-1-sulfonamide
CID 80971808
6-N,2-diethyl-5-methyl-4-N-(2-methylbutan-2-yl)pyrimidine-4,6-diamine
CID 80976798
4-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]butan-2-ol
CID 80992163
4-N-butyl-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80980996
ethyl 2-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]acetate
CID 80993875
3-[[2-(ethylamino)-5-fluoropyrimidin-4-yl]amino]propane-1-sulfonamide
CID 80818913

Frequently Asked Questions

What is the IUPAC name of 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide?
The IUPAC name of 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide (CID 80982715) is 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide.
What is the SMILES notation for 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide?
The canonical SMILES for 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide is CCNc1nc(CC)nc(NCCCS(N)(=O)=O)c1C.
What is the InChIKey of 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide?
The InChIKey is GOKLXLCATWYBMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N5O2S/c1-4-10-16-11(14-5-2)9(3)12(17-10)15-7-6-8-20(13,18)19/h4-8H2,1-3H3,(H2,13,18,19)(H2,14,15,16,17).
What are the key properties of 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide?
3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide has a molecular weight of 301.42 g/mol, XLogP of 0.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-ethyl-6-(ethylamino)-5-methylpyrimidin-4-yl]amino]propane-1-sulfonamide is sourced from PubChem (CID 80982715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).