4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine

C8H14N6O2S — CID 80932883

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine
SMILESNNc1cc(NC2CCS(=O)(=O)C2)nc(N)n1
InChIInChI=1S/C8H14N6O2S/c9-8-12-6(3-7(13-8)14-10)11-5-1-2-17(15,16)4-5/h3,5H,1-2,4,10H2,(H4,9,11,12,13,14)
InChIKeyZZJKSBJFHQNXEF-UHFFFAOYSA-N
MW258.31 g/mol
LogP-1.06
Rot. Bonds3

About 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine

4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine (PubChem CID 80932883) has the molecular formula C8H14N6O2S and a molecular weight of 258.31 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine
PubChem CID80932883
Molecular FormulaC8H14N6O2S
Molecular Weight258.31 g/mol
Exact Mass258.09
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine
SMILESNNc1cc(NC2CCS(=O)(=O)C2)nc(N)n1
InChIInChI=1S/C8H14N6O2S/c9-8-12-6(3-7(13-8)14-10)11-5-1-2-17(15,16)4-5/h3,5H,1-2,4,10H2,(H4,9,11,12,13,14)
InChIKeyZZJKSBJFHQNXEF-UHFFFAOYSA-N
XLogP-1.06
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 5-1.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
CID 80932975
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80932792
4-N-(1,1-dioxothian-4-yl)-6-methylpyrimidine-2,4-diamine
CID 80789043
4-N-cyclooctyl-6-hydrazinylpyrimidine-2,4-diamine
CID 80932783
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
CID 80898949
6-N-cyclohexyl-4-N-(1,1-dioxothiolan-3-yl)-2-phenylpyrimidine-4,6-diamine
CID 112880169
5-bromo-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-2,4-diamine
CID 80784885
4-N-(3,3-dimethylcyclopentyl)-6-hydrazinylpyrimidine-2,4-diamine
CID 114542352
4-chloro-1-N-(1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 43115448
4-N-(1,1-dioxothiolan-3-yl)-6-N-ethyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770460
N-[6-[(1,1-dioxothiolan-3-yl)amino]pyridazin-3-yl]cyclopropanecarboxamide
CID 113042905

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine (CID 80932883) is 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine is NNc1cc(NC2CCS(=O)(=O)C2)nc(N)n1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine?
The InChIKey is ZZJKSBJFHQNXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N6O2S/c9-8-12-6(3-7(13-8)14-10)11-5-1-2-17(15,16)4-5/h3,5H,1-2,4,10H2,(H4,9,11,12,13,14).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine has a molecular weight of 258.31 g/mol, XLogP of -1.06, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine is sourced from PubChem (CID 80932883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).