N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine

C9H15N5O2S — CID 81047067

IUPACN-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine
SMILESNNc1cc(NCC2CCCS2(=O)=O)ncn1
InChIInChI=1S/C9H15N5O2S/c10-14-9-4-8(12-6-13-9)11-5-7-2-1-3-17(7,15)16/h4,6-7H,1-3,5,10H2,(H2,11,12,13,14)
InChIKeyRGEGDONAGAFTJS-UHFFFAOYSA-N
MW257.32 g/mol
LogP-0.25
Rot. Bonds4

About N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine

N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine (PubChem CID 81047067) has the molecular formula C9H15N5O2S and a molecular weight of 257.32 g/mol. Its IUPAC name is N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine.

Molecular Properties

Compound NameN-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine
PubChem CID81047067
Molecular FormulaC9H15N5O2S
Molecular Weight257.32 g/mol
Exact Mass257.09
IUPAC NameN-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine
SMILESNNc1cc(NCC2CCCS2(=O)=O)ncn1
InChIInChI=1S/C9H15N5O2S/c10-14-9-4-8(12-6-13-9)11-5-7-2-1-3-17(7,15)16/h4,6-7H,1-3,5,10H2,(H2,11,12,13,14)
InChIKeyRGEGDONAGAFTJS-UHFFFAOYSA-N
XLogP-0.25
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 ≤ 5-0.25
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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Frequently Asked Questions

What is the IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine?
The IUPAC name of N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine (CID 81047067) is N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine.
What is the SMILES notation for N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine?
The canonical SMILES for N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine is NNc1cc(NCC2CCCS2(=O)=O)ncn1.
What is the InChIKey of N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine?
The InChIKey is RGEGDONAGAFTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N5O2S/c10-14-9-4-8(12-6-13-9)11-5-7-2-1-3-17(7,15)16/h4,6-7H,1-3,5,10H2,(H2,11,12,13,14).
What are the key properties of N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine?
N-[(1,1-dioxothiolan-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine has a molecular weight of 257.32 g/mol, XLogP of -0.25, 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-2-yl)methyl]-6-hydrazinylpyrimidin-4-amine is sourced from PubChem (CID 81047067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).