3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid

C15H22N6O5S2 — CID 163626070

IUPAC3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid
SMILESCN(C)c1cc(Nc2cccc(S(=O)(=O)O)c2)nc(NCCNS(C)(=O)=O)n1
InChIInChI=1S/C15H22N6O5S2/c1-21(2)14-10-13(18-11-5-4-6-12(9-11)28(24,25)26)19-15(20-14)16-7-8-17-27(3,22)23/h4-6,9-10,17H,7-8H2,1-3H3,(H,24,25,26)(H2,16,18,19,20)
InChIKeyUNMRKTOISJRFDM-UHFFFAOYSA-N
MW430.51 g/mol
LogP0.49
Rot. Bonds9

About 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid

3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid (PubChem CID 163626070) has the molecular formula C15H22N6O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid.

Molecular Properties

Compound Name3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid
PubChem CID163626070
Molecular FormulaC15H22N6O5S2
Molecular Weight430.51 g/mol
Exact Mass430.11
IUPAC Name3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid
SMILESCN(C)c1cc(Nc2cccc(S(=O)(=O)O)c2)nc(NCCNS(C)(=O)=O)n1
InChIInChI=1S/C15H22N6O5S2/c1-21(2)14-10-13(18-11-5-4-6-12(9-11)28(24,25)26)19-15(20-14)16-7-8-17-27(3,22)23/h4-6,9-10,17H,7-8H2,1-3H3,(H,24,25,26)(H2,16,18,19,20)
InChIKeyUNMRKTOISJRFDM-UHFFFAOYSA-N
XLogP0.49
TPSA153.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]benzenesulfonamide
CID 121075572
3-[[4-(dimethylamino)-6-[4-(methanesulfonamido)anilino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;sulfur trioxide
CID 160818573
copper;3-[[4-(benzylamino)-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid;ethane;2,11,20,29,38,40-hexaza-37,39-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(36),2,4,6,8,10(40),11,13(18),19,21(38),22(27),28,30-tridecaene;methane;sulfur trioxide
CID 158782987
5-[[4,6-bis[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzene-1,3-dicarboxylic acid
CID 90253652
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]benzenesulfonamide
CID 56698937
3-chloro-N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]-4-methylbenzenesulfonamide
CID 122295588
2-[[4-amino-6-[2-(methanesulfonamido)ethylamino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 59172515
N-[2-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]ethyl]propane-1-sulfonamide
CID 121075570
3-[[4,6-bis(4-methylsulfonylbutyl)-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 157285281
3-[[4-(dimethylamino)-6-[(methoxymethylamino)methylamino]oxysulfanyl-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90367646
methyl 3-[[2-[2-(dimethylamino)ethylamino]-6-methylpyrimidin-4-yl]amino]benzoate
CID 112913072
3-[[4-(dimethylamino)-6-[[3-(methanesulfonamido)cyclohexyl]amino]-1,3,5-triazin-2-yl]amino]benzenesulfonic acid
CID 90225275

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid?
The IUPAC name of 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid (CID 163626070) is 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid.
What is the SMILES notation for 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid?
The canonical SMILES for 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid is CN(C)c1cc(Nc2cccc(S(=O)(=O)O)c2)nc(NCCNS(C)(=O)=O)n1.
What is the InChIKey of 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid?
The InChIKey is UNMRKTOISJRFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N6O5S2/c1-21(2)14-10-13(18-11-5-4-6-12(9-11)28(24,25)26)19-15(20-14)16-7-8-17-27(3,22)23/h4-6,9-10,17H,7-8H2,1-3H3,(H,24,25,26)(H2,16,18,19,20).
What are the key properties of 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid?
3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid has a molecular weight of 430.51 g/mol, XLogP of 0.49, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(dimethylamino)-2-[2-(methanesulfonamido)ethylamino]pyrimidin-4-yl]amino]benzenesulfonic acid is sourced from PubChem (CID 163626070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).