N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine

C9H15N5O2S — CID 80907896

IUPACN-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine
SMILESNNc1nccc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H15N5O2S/c10-14-9-11-3-1-8(13-9)12-5-7-2-4-17(15,16)6-7/h1,3,7H,2,4-6,10H2,(H2,11,12,13,14)
InChIKeyZBGBMYJECTVSPZ-UHFFFAOYSA-N
MW257.32 g/mol
LogP-0.39
Rot. Bonds4

About N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine

N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine (PubChem CID 80907896) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine
PubChem CID80907896
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC NameN-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine
SMILESNNc1nccc(NCC2CCS(=O)(=O)C2)n1
InChIInChI=1S/C9H15N5O2S/c10-14-9-11-3-1-8(13-9)12-5-7-2-4-17(15,16)6-7/h1,3,7H,2,4-6,10H2,(H2,11,12,13,14)
InChIKeyZBGBMYJECTVSPZ-UHFFFAOYSA-N
XLogP-0.39
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 5-0.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80822566
2-N-[[(3S)-1,1-dioxothiolan-3-yl]methyl]-4-N-ethylpyrimidine-2,4-diamine
CID 95138074
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinyl-6-methylpyrimidin-4-amine
CID 80908878
2-cyclopropyl-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidin-4-amine
CID 80964275
4-N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinylpyrimidine-2,4-diamine
CID 80908722
2-hydrazinyl-N-[(1-methylpiperidin-3-yl)methyl]pyrimidin-4-amine
CID 80903430
N-[(1,1-dioxothiolan-3-yl)methyl]-5,6-dimethylpyrazin-2-amine
CID 114475447
N-[(1,1-dioxothiolan-3-yl)methyl]-6-hydrazinyl-2-propylpyrimidin-4-amine
CID 80947458
7,8-dichloro-N-[[(3R)-1,1-dioxothiolan-3-yl]methyl]quinolin-2-amine
CID 97335193
4-N-[(1,1-dioxothiolan-3-yl)methyl]-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114564846
3-bromo-N-[(1,1-dioxothiolan-3-yl)methyl]-4-methylpyridin-2-amine
CID 106875559
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N-ethylpyrimidine-2,4-diamine
CID 81046330

Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine (CID 80907896) is N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine is NNc1nccc(NCC2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine?
The InChIKey is ZBGBMYJECTVSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c10-14-9-11-3-1-8(13-9)12-5-7-2-4-17(15,16)6-7/h1,3,7H,2,4-6,10H2,(H2,11,12,13,14).
What are the key properties of N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine?
N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine has a molecular weight of 257.32 g/mol, XLogP of -0.39, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,1-dioxothiolan-3-yl)methyl]-2-hydrazinylpyrimidin-4-amine is sourced from PubChem (CID 80907896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).