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

C12H14N6O4S — CID 2960398

IUPAC4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESNc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O4S/c13-11-10(18(19)20)12(17-7-16-11)15-6-5-8-1-3-9(4-2-8)23(14,21)22/h1-4,7H,5-6H2,(H2,14,21,22)(H3,13,15,16,17)
InChIKeyKJVGEPYHXUSWQS-UHFFFAOYSA-N
MW338.35 g/mol
LogP0.27
Rot. Bonds6

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

4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide (PubChem CID 2960398) has the molecular formula C12H14N6O4S and a molecular weight of 338.35 g/mol. Its IUPAC name is 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
PubChem CID2960398
Molecular FormulaC12H14N6O4S
Molecular Weight338.35 g/mol
Exact Mass338.08
IUPAC Name4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide
SMILESNc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O4S/c13-11-10(18(19)20)12(17-7-16-11)15-6-5-8-1-3-9(4-2-8)23(14,21)22/h1-4,7H,5-6H2,(H2,14,21,22)(H3,13,15,16,17)
InChIKeyKJVGEPYHXUSWQS-UHFFFAOYSA-N
XLogP0.27
TPSA167.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.35
LogP ≤ 50.27
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

2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
4-N-[2-(5-chlorothiophen-2-yl)ethyl]-5-nitropyrimidine-4,6-diamine
CID 106042487
4-[2-(7H-purin-6-ylamino)ethyl]benzenesulfonamide
CID 519855
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
CID 2960753
4-N-[(6-methyl-3-pyridinyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80831700
4-[[(6-amino-5-nitropyrimidin-4-yl)amino]methyl]benzonitrile
CID 80822423
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
4-[2-(6,7,8,9-tetrahydro-5H-pyrimido[4,5-d]azepin-4-ylamino)ethyl]benzenesulfonamide
CID 56909543

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The IUPAC name of 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide (CID 2960398) is 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide.
What is the SMILES notation for 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The canonical SMILES for 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide is Nc1ncnc(NCCc2ccc(S(N)(=O)=O)cc2)c1[N+](=O)[O-].
What is the InChIKey of 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
The InChIKey is KJVGEPYHXUSWQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O4S/c13-11-10(18(19)20)12(17-7-16-11)15-6-5-8-1-3-9(4-2-8)23(14,21)22/h1-4,7H,5-6H2,(H2,14,21,22)(H3,13,15,16,17).
What are the key properties of 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide?
4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide has a molecular weight of 338.35 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethyl]benzenesulfonamide is sourced from PubChem (CID 2960398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).