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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Related Compounds

2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-ethylpentan-1-ol
CID 18966120
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylpentan-2-one
CID 18966272
3-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-1-imino-4-methylpentan-2-one
CID 57133759
3-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-2-one
CID 56980718
(2R)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3-methylbutanoic acid
CID 820742
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-3,5,5-trimethylhexanal
CID 18966214
3-cyclopentyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutanal
CID 18966213
4-ethyl-6-methoxy-2-methylsulfanylpyrimidine
CID 89008089
2-(4,6-dimethoxypyrimidin-2-yl)sulfanyl-4,4,4-trifluorobutanal
CID 18966116
N-[[3-cyclohexyl-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylpropylidene]amino]methanamine
CID 67839037
3-(4-chlorophenyl)-2-(4,6-dimethoxypyrimidin-2-yl)sulfanylbutan-1-ol
CID 67842640
2-(4-chloro-6-methoxypyrimidin-2-yl)sulfanylpropanal
CID 18966112

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).