N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide

C9H16N6O4S — CID 106343456

IUPACN,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
SMILESCNc1ncnc(NCCS(=O)(=O)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N6O4S/c1-10-8-7(15(16)17)9(13-6-12-8)11-4-5-20(18,19)14(2)3/h6H,4-5H2,1-3H3,(H2,10,11,12,13)
InChIKeyUSAWZWISCCTLCZ-UHFFFAOYSA-N
MW304.33 g/mol
LogP-0.27
Rot. Bonds7

About N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide

N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide (PubChem CID 106343456) has the molecular formula C9H16N6O4S and a molecular weight of 304.33 g/mol. Its IUPAC name is N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
PubChem CID106343456
Molecular FormulaC9H16N6O4S
Molecular Weight304.33 g/mol
Exact Mass304.10
IUPAC NameN,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide
SMILESCNc1ncnc(NCCS(=O)(=O)N(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N6O4S/c1-10-8-7(15(16)17)9(13-6-12-8)11-4-5-20(18,19)14(2)3/h6H,4-5H2,1-3H3,(H2,10,11,12,13)
InChIKeyUSAWZWISCCTLCZ-UHFFFAOYSA-N
XLogP-0.27
TPSA130.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 5-0.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 106341005
4-N-[[1-(dimethylamino)cyclobutyl]methyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 105420900
6-N-methyl-5-nitro-4-N-[2-(trifluoromethylsulfanyl)ethyl]pyrimidine-4,6-diamine
CID 102809321
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
2-methyl-1-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propan-2-ol
CID 78954837
6-N-methyl-4-N-(3-methylsulfinylbutyl)-5-nitropyrimidine-4,6-diamine
CID 115715755
2-[(1,3-dimethyl-4-nitropyrazol-5-yl)amino]-N,N-dimethylethanesulfonamide
CID 106339133
2-[(5-chloro-3-nitro-2-pyridinyl)amino]-N,N-dimethylethanesulfonamide
CID 106338860
N,N-dimethyl-2-[[6-(methylamino)pyrimidin-4-yl]amino]ethanesulfonamide
CID 114176091
2-[(6-amino-5-chloropyrimidin-4-yl)amino]-N,N-dimethylethanesulfonamide
CID 114176047

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide?
The IUPAC name of N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide (CID 106343456) is N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide?
The canonical SMILES for N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide is CNc1ncnc(NCCS(=O)(=O)N(C)C)c1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide?
The InChIKey is USAWZWISCCTLCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O4S/c1-10-8-7(15(16)17)9(13-6-12-8)11-4-5-20(18,19)14(2)3/h6H,4-5H2,1-3H3,(H2,10,11,12,13).
What are the key properties of N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide?
N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide has a molecular weight of 304.33 g/mol, XLogP of -0.27, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]ethanesulfonamide is sourced from PubChem (CID 106343456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).