1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

C12H20N6OS — CID 80901943

IUPAC1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCSc1nc(NN)cc(N2CCCN(C(C)=O)CC2)n1
InChIInChI=1S/C12H20N6OS/c1-9(19)17-4-3-5-18(7-6-17)11-8-10(16-13)14-12(15-11)20-2/h8H,3-7,13H2,1-2H3,(H,14,15,16)
InChIKeyMDMYSFDCXBQRDP-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.54
Rot. Bonds3

About 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone

1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (PubChem CID 80901943) has the molecular formula C12H20N6OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
PubChem CID80901943
Molecular FormulaC12H20N6OS
Molecular Weight296.40 g/mol
Exact Mass296.14
IUPAC Name1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone
SMILESCSc1nc(NN)cc(N2CCCN(C(C)=O)CC2)n1
InChIInChI=1S/C12H20N6OS/c1-9(19)17-4-3-5-18(7-6-17)11-8-10(16-13)14-12(15-11)20-2/h8H,3-7,13H2,1-2H3,(H,14,15,16)
InChIKeyMDMYSFDCXBQRDP-UHFFFAOYSA-N
XLogP0.54
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.54
H-Bond Donors ≤ 52
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

(2-methylsulfanyl-6-thiomorpholin-4-ylpyrimidin-4-yl)hydrazine
CID 80932159
1-[4-(6-hydrazinyl-2-pyridinyl)-1,4-diazepan-1-yl]ethanone
CID 80900082
4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-2-one
CID 80931065
ethane;N-methyl-2-methylsulfanyl-6-pyrrolidin-1-ylpyrimidin-4-amine
CID 90766757
[2-methylsulfanyl-6-[4-(trifluoromethyl)piperidin-1-yl]pyrimidin-4-yl]hydrazine
CID 80924868
[6-(1,3-dihydroisoindol-2-yl)-2-methylsulfanylpyrimidin-4-yl]hydrazine
CID 80908426
[1-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112629757
[4-(6-amino-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 138381248
[6-(2-methylpyrrolidin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hydrazine
CID 80898992
[6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-2-methylsulfanylpyrimidin-4-yl]hydrazine
CID 80930524
4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)morpholine-3-carboxamide
CID 83107029
N-methyl-2-methylsulfanyl-6-(1,4-thiazepan-4-yl)pyrimidin-4-amine
CID 80796529

Frequently Asked Questions

What is the IUPAC name of 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone (CID 80901943) is 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is CSc1nc(NN)cc(N2CCCN(C(C)=O)CC2)n1.
What is the InChIKey of 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
The InChIKey is MDMYSFDCXBQRDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS/c1-9(19)17-4-3-5-18(7-6-17)11-8-10(16-13)14-12(15-11)20-2/h8H,3-7,13H2,1-2H3,(H,14,15,16).
What are the key properties of 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone?
1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone has a molecular weight of 296.40 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 80901943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).