N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine

C8H13N5O2S — CID 80932975

IUPACN-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
SMILESNNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C8H13N5O2S/c9-13-8-3-7(10-5-11-8)12-6-1-2-16(14,15)4-6/h3,5-6H,1-2,4,9H2,(H2,10,11,12,13)
InChIKeyHRGVWDRHJSDWPC-UHFFFAOYSA-N
MW243.29 g/mol
LogP-0.64
Rot. Bonds3

About N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine (PubChem CID 80932975) has the molecular formula C8H13N5O2S and a molecular weight of 243.29 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
PubChem CID80932975
Molecular FormulaC8H13N5O2S
Molecular Weight243.29 g/mol
Exact Mass243.08
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine
SMILESNNc1cc(NC2CCS(=O)(=O)C2)ncn1
InChIInChI=1S/C8H13N5O2S/c9-13-8-3-7(10-5-11-8)12-6-1-2-16(14,15)4-6/h3,5-6H,1-2,4,9H2,(H2,10,11,12,13)
InChIKeyHRGVWDRHJSDWPC-UHFFFAOYSA-N
XLogP-0.64
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.29
LogP ≤ 5-0.64
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)-6-hydrazinylpyrimidine-2,4-diamine
CID 80932883
N-(1,1-dioxothiolan-3-yl)-6-ethoxypyrimidin-4-amine
CID 66327551
6-N-benzyl-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112858744
6-N-[2-(dimethylamino)ethyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112857401
6-N-[4-(dimethylamino)phenyl]-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862012
4-N-(1,1-dioxothiolan-3-yl)-6-N-(4-propan-2-ylphenyl)pyrimidine-4,6-diamine
CID 112861969
4-N-(1,1-dioxothiolan-3-yl)-6-N-(3-methoxypropyl)pyrimidine-4,6-diamine
CID 112856867
6-N-(2-bromo-4-methylphenyl)-4-N-(1,1-dioxothiolan-3-yl)pyrimidine-4,6-diamine
CID 112862022
4-N-(1,1-dioxothiolan-3-yl)-6-N-[(4-methoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 112860206
4-N-(1,1-dioxothiolan-3-yl)-6-N-quinolin-8-ylpyrimidine-4,6-diamine
CID 112862028
4-N-(1,1-dioxothian-4-yl)-6-N-ethylpyrimidine-4,6-diamine
CID 80789316
[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341660

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine (CID 80932975) is N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine is NNc1cc(NC2CCS(=O)(=O)C2)ncn1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine?
The InChIKey is HRGVWDRHJSDWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O2S/c9-13-8-3-7(10-5-11-8)12-6-1-2-16(14,15)4-6/h3,5-6H,1-2,4,9H2,(H2,10,11,12,13).
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-6-hydrazinylpyrimidin-4-amine has a molecular weight of 243.29 g/mol, XLogP of -0.64, 3 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)-6-hydrazinylpyrimidin-4-amine is sourced from PubChem (CID 80932975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).