N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide

C18H25N3O2S — CID 99773763

IUPACN-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide
SMILESCCn1ccc(=O)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3O2S/c1-2-21-4-3-15(22)19-17(21)24-11-16(23)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h3-4,12-14H,2,5-11H2,1H3,(H,20,23)
InChIKeyJUNRZBTYBUPHJP-UHFFFAOYSA-N
MW347.48 g/mol
LogP2.44
Rot. Bonds5

About N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide

N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide (PubChem CID 99773763) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide
PubChem CID99773763
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC NameN-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide
SMILESCCn1ccc(=O)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H25N3O2S/c1-2-21-4-3-15(22)19-17(21)24-11-16(23)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h3-4,12-14H,2,5-11H2,1H3,(H,20,23)
InChIKeyJUNRZBTYBUPHJP-UHFFFAOYSA-N
XLogP2.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide (CID 99773763) is N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide is CCn1ccc(=O)nc1SCC(=O)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JUNRZBTYBUPHJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-2-21-4-3-15(22)19-17(21)24-11-16(23)20-18-8-12-5-13(9-18)7-14(6-12)10-18/h3-4,12-14H,2,5-11H2,1H3,(H,20,23).
What are the key properties of N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide?
N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 347.48 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(1-ethyl-4-oxopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 99773763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).