2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide

C6H10N6O4S — CID 80787351

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
SMILESNc1ncnc(NCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H10N6O4S/c7-5-4(12(13)14)6(11-3-10-5)9-1-2-17(8,15)16/h3H,1-2H2,(H2,8,15,16)(H3,7,9,10,11)
InChIKeyDLKMSIOFBGWQND-UHFFFAOYSA-N
MW262.25 g/mol
LogP-1.33
Rot. Bonds5

About 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide

2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide (PubChem CID 80787351) has the molecular formula C6H10N6O4S and a molecular weight of 262.25 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
PubChem CID80787351
Molecular FormulaC6H10N6O4S
Molecular Weight262.25 g/mol
Exact Mass262.05
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
SMILESNc1ncnc(NCCS(N)(=O)=O)c1[N+](=O)[O-]
InChIInChI=1S/C6H10N6O4S/c7-5-4(12(13)14)6(11-3-10-5)9-1-2-17(8,15)16/h3H,1-2H2,(H2,8,15,16)(H3,7,9,10,11)
InChIKeyDLKMSIOFBGWQND-UHFFFAOYSA-N
XLogP-1.33
TPSA167.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 5-1.33
H-Bond Donors ≤ 53
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-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
CID 2960398
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
5-nitro-4-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine-4,6-diamine
CID 80846201
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]-N-methylethanesulfonamide
CID 106341005
4-N-(2-morpholin-4-ylethyl)-5-nitropyrimidine-4,6-diamine
CID 2959291

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide (CID 80787351) is 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide is Nc1ncnc(NCCS(N)(=O)=O)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide?
The InChIKey is DLKMSIOFBGWQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N6O4S/c7-5-4(12(13)14)6(11-3-10-5)9-1-2-17(8,15)16/h3H,1-2H2,(H2,8,15,16)(H3,7,9,10,11).
What are the key properties of 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide?
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide has a molecular weight of 262.25 g/mol, XLogP of -1.33, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide is sourced from PubChem (CID 80787351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).