2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene

C11H18N4O2S — CID 57318345

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene
SMILES[H]/N=N/C(CC)C(C)Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C11H18N4O2S/c1-5-8(15-12)7(2)18-11-13-9(16-3)6-10(14-11)17-4/h6-8,12H,5H2,1-4H3/b15-12+
InChIKeyBVNJXFSFZLZYRE-NTCAYCPXSA-N
MW270.36 g/mol
LogP2.78
Rot. Bonds7

About 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene

2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene (PubChem CID 57318345) has the molecular formula C11H18N4O2S and a molecular weight of 270.36 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene
PubChem CID57318345
Molecular FormulaC11H18N4O2S
Molecular Weight270.36 g/mol
Exact Mass270.12
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene
SMILES[H]/N=N/C(CC)C(C)Sc1nc(OC)cc(OC)n1
InChIInChI=1S/C11H18N4O2S/c1-5-8(15-12)7(2)18-11-13-9(16-3)6-10(14-11)17-4/h6-8,12H,5H2,1-4H3/b15-12+
InChIKeyBVNJXFSFZLZYRE-NTCAYCPXSA-N
XLogP2.78
TPSA80.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.36
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene (CID 57318345) is 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene is [H]/N=N/C(CC)C(C)Sc1nc(OC)cc(OC)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene?
The InChIKey is BVNJXFSFZLZYRE-NTCAYCPXSA-N. The full InChI is InChI=1S/C11H18N4O2S/c1-5-8(15-12)7(2)18-11-13-9(16-3)6-10(14-11)17-4/h6-8,12H,5H2,1-4H3/b15-12+.
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene?
2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene has a molecular weight of 270.36 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-3-yldiazene is sourced from PubChem (CID 57318345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).