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

C9H16N6O2S — CID 80898949

IUPAC4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1cc(NN)nc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N6O2S/c1-15(6-2-3-18(16,17)5-6)8-4-7(14-11)12-9(10)13-8/h4,6H,2-3,5,11H2,1H3,(H3,10,12,13,14)
InChIKeyZBQUUILRIKNCGY-UHFFFAOYSA-N
MW272.33 g/mol
LogP-1.03
Rot. Bonds3

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

4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80898949) has the molecular formula C9H16N6O2S and a molecular weight of 272.33 g/mol. Its IUPAC name is 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
PubChem CID80898949
Molecular FormulaC9H16N6O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1cc(NN)nc(N)n1)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H16N6O2S/c1-15(6-2-3-18(16,17)5-6)8-4-7(14-11)12-9(10)13-8/h4,6H,2-3,5,11H2,1H3,(H3,10,12,13,14)
InChIKeyZBQUUILRIKNCGY-UHFFFAOYSA-N
XLogP-1.03
TPSA127.23 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-1.03
H-Bond Donors ≤ 53
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

2-cyclopropyl-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-N-methylpyrimidin-4-amine
CID 80964070
6-hydrazinyl-4-N-methyl-4-N-(1-methylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 80927990
4-N-cycloheptyl-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
CID 80899128
N-(1,1-dioxothiolan-3-yl)-2-hydrazinyl-N-methyl-6-(trifluoromethyl)pyrimidin-4-amine
CID 114566985
4-N-(4-ethylcyclohexyl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
CID 80896120
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine
CID 80932883
2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethyl-6-N-(4-methylphenyl)pyrimidine-4,6-diamine
CID 112874600
6-N-butyl-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112867879
N-[(4-hydrazinyl-6-methylpyrimidin-2-yl)methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 80656296
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722
6-N-[3-(dimethylamino)propyl]-4-N-(1,1-dioxothiolan-3-yl)-4-N,2-dimethylpyrimidine-4,6-diamine
CID 112870544

Frequently Asked Questions

What is the IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine (CID 80898949) is 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine is CN(c1cc(NN)nc(N)n1)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is ZBQUUILRIKNCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S/c1-15(6-2-3-18(16,17)5-6)8-4-7(14-11)12-9(10)13-8/h4,6H,2-3,5,11H2,1H3,(H3,10,12,13,14).
What are the key properties of 4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine?
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 272.33 g/mol, XLogP of -1.03, 3 rotatable bonds, 3 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-hydrazinyl-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80898949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).