N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide

C16H21N7O6S — CID 121074861

IUPACN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc(N(C)C)n1
InChIInChI=1S/C16H21N7O6S/c1-10-13(22(24)25)7-12(8-14(10)23(26)27)30(28,29)18-6-5-17-15-9-16(21(3)4)20-11(2)19-15/h7-9,18H,5-6H2,1-4H3,(H,17,19,20)
InChIKeyHIIHNYADQGZZAD-UHFFFAOYSA-N
MW439.45 g/mol
LogP1.37
Rot. Bonds9

About N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide

N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide (PubChem CID 121074861) has the molecular formula C16H21N7O6S and a molecular weight of 439.45 g/mol. Its IUPAC name is N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
PubChem CID121074861
Molecular FormulaC16H21N7O6S
Molecular Weight439.45 g/mol
Exact Mass439.13
IUPAC NameN-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
SMILESCc1nc(NCCNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc(N(C)C)n1
InChIInChI=1S/C16H21N7O6S/c1-10-13(22(24)25)7-12(8-14(10)23(26)27)30(28,29)18-6-5-17-15-9-16(21(3)4)20-11(2)19-15/h7-9,18H,5-6H2,1-4H3,(H,17,19,20)
InChIKeyHIIHNYADQGZZAD-UHFFFAOYSA-N
XLogP1.37
TPSA173.50 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.45
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(ethylamino)-6-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide
CID 122325620
4-methyl-3,5-dinitro-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 122327789
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
6-N-(2-aminoethyl)-4-N,4-N,2-trimethylpyrimidine-4,6-diamine
CID 99980166
N-[2-[[6-(ethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-3,4-dimethylbenzenesulfonamide
CID 121074792
N-[2-[(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)amino]ethyl]-4-nitrobenzenesulfonamide
CID 121074909
3-bromo-N-[2-(ethylamino)ethyl]-4-methyl-5-nitrobenzenesulfonamide
CID 119973774
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-(4-propan-2-ylsulfonylphenyl)acetamide
CID 122293627
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-2-ethylbutanamide
CID 121074604
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The IUPAC name of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide (CID 121074861) is N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide.
What is the SMILES notation for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The canonical SMILES for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide is Cc1nc(NCCNS(=O)(=O)c2cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c2)cc(N(C)C)n1.
What is the InChIKey of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
The InChIKey is HIIHNYADQGZZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N7O6S/c1-10-13(22(24)25)7-12(8-14(10)23(26)27)30(28,29)18-6-5-17-15-9-16(21(3)4)20-11(2)19-15/h7-9,18H,5-6H2,1-4H3,(H,17,19,20).
What are the key properties of N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide?
N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide has a molecular weight of 439.45 g/mol, XLogP of 1.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]ethyl]-4-methyl-3,5-dinitrobenzenesulfonamide is sourced from PubChem (CID 121074861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).