2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide

C20H28N4O2S — CID 4530825

IUPAC2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide
SMILESCc1cc(C)nc(SCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H28N4O2S/c1-12-3-13(2)22-19(21-12)27-11-18(26)24-23-17(25)10-20-7-14-4-15(8-20)6-16(5-14)9-20/h3,14-16H,4-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyZKLLTQPPJAGWCP-UHFFFAOYSA-N
MW388.54 g/mol
LogP2.94
Rot. Bonds5

About 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide

2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide (PubChem CID 4530825) has the molecular formula C20H28N4O2S and a molecular weight of 388.54 g/mol. Its IUPAC name is 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide.

Molecular Properties

Compound Name2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide
PubChem CID4530825
Molecular FormulaC20H28N4O2S
Molecular Weight388.54 g/mol
Exact Mass388.19
IUPAC Name2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide
SMILESCc1cc(C)nc(SCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C20H28N4O2S/c1-12-3-13(2)22-19(21-12)27-11-18(26)24-23-17(25)10-20-7-14-4-15(8-20)6-16(5-14)9-20/h3,14-16H,4-11H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyZKLLTQPPJAGWCP-UHFFFAOYSA-N
XLogP2.94
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.54
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide?
The IUPAC name of 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide (CID 4530825) is 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide.
What is the SMILES notation for 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide?
The canonical SMILES for 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide is Cc1cc(C)nc(SCC(=O)NNC(=O)CC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide?
The InChIKey is ZKLLTQPPJAGWCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O2S/c1-12-3-13(2)22-19(21-12)27-11-18(26)24-23-17(25)10-20-7-14-4-15(8-20)6-16(5-14)9-20/h3,14-16H,4-11H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide?
2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide has a molecular weight of 388.54 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantyl)-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]acetohydrazide is sourced from PubChem (CID 4530825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).