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

C9H16N6O2S — CID 80908722

IUPAC4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
SMILESNNc1cc(NCC2CCS(=O)(=O)C2)nc(N)n1
InChIInChI=1S/C9H16N6O2S/c10-9-13-7(3-8(14-9)15-11)12-4-6-1-2-18(16,17)5-6/h3,6H,1-2,4-5,11H2,(H4,10,12,13,14,15)
InChIKeyNPPACAYTFUOJRL-UHFFFAOYSA-N
MW272.33 g/mol
LogP-0.81
Rot. Bonds4

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

4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine (PubChem CID 80908722) 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)methyl]-6-hydrazinylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
PubChem CID80908722
Molecular FormulaC9H16N6O2S
Molecular Weight272.33 g/mol
Exact Mass272.11
IUPAC Name4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
SMILESNNc1cc(NCC2CCS(=O)(=O)C2)nc(N)n1
InChIInChI=1S/C9H16N6O2S/c10-9-13-7(3-8(14-9)15-11)12-4-6-1-2-18(16,17)5-6/h3,6H,1-2,4-5,11H2,(H4,10,12,13,14,15)
InChIKeyNPPACAYTFUOJRL-UHFFFAOYSA-N
XLogP-0.81
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.33
LogP ≤ 5-0.81
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

2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275
N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80947458
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidine-2,4-diamine
CID 80932883
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine
CID 80907896
6-hydrazinyl-4-N-[(3-methylcyclopentyl)methyl]pyrimidine-2,4-diamine
CID 107416016
2,6-ditert-butyl-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidin-4-amine
CID 133367935
2-butylsulfanyl-4-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]pyrimidine-4,6-diamine
CID 97202528
2-butylsulfanyl-4-N-[(1,1-dioxothiolan-3-yl)methyl]pyrimidine-4,6-diamine
CID 72905847
2-chloro-6-[(1,1-dioxothiolan-3-yl)methylamino]pyridine-4-carbonitrile
CID 83077156
5-N-[(1,1-dioxothiolan-3-yl)methyl]pyridine-3,5-diamine
CID 104534161
4-N-(1,1-dioxothiolan-3-yl)-6-hydrazinyl-4-N-methylpyrimidine-2,4-diamine
CID 80898949

Frequently Asked Questions

What is the IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine (CID 80908722) is 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine is NNc1cc(NCC2CCS(=O)(=O)C2)nc(N)n1.
What is the InChIKey of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine?
The InChIKey is NPPACAYTFUOJRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2S/c10-9-13-7(3-8(14-9)15-11)12-4-6-1-2-18(16,17)5-6/h3,6H,1-2,4-5,11H2,(H4,10,12,13,14,15).
What are the key properties of 4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine?
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine has a molecular weight of 272.33 g/mol, XLogP of -0.81, 4 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)methyl]-6-hydrazinylpyrimidine-2,4-diamine is sourced from PubChem (CID 80908722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).