N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide

C19H27N3O2S — CID 162470260

IUPACN-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide
SMILESCSc1nc(C)c(C)c(OCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H27N3O2S/c1-11-12(2)20-18(25-3)21-17(11)24-10-16(23)22-19-7-13-4-14(8-19)6-15(5-13)9-19/h13-15H,4-10H2,1-3H3,(H,22,23)
InChIKeyXTPLFPGOULGHNR-UHFFFAOYSA-N
MW361.51 g/mol
LogP3.28
Rot. Bonds5

About N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide

N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide (PubChem CID 162470260) has the molecular formula C19H27N3O2S and a molecular weight of 361.51 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide
PubChem CID162470260
Molecular FormulaC19H27N3O2S
Molecular Weight361.51 g/mol
Exact Mass361.18
IUPAC NameN-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide
SMILESCSc1nc(C)c(C)c(OCC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H27N3O2S/c1-11-12(2)20-18(25-3)21-17(11)24-10-16(23)22-19-7-13-4-14(8-19)6-15(5-13)9-19/h13-15H,4-10H2,1-3H3,(H,22,23)
InChIKeyXTPLFPGOULGHNR-UHFFFAOYSA-N
XLogP3.28
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.51
LogP ≤ 53.28
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-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide?
The IUPAC name of N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide (CID 162470260) is N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide?
The canonical SMILES for N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide is CSc1nc(C)c(C)c(OCC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide?
The InChIKey is XTPLFPGOULGHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2S/c1-11-12(2)20-18(25-3)21-17(11)24-10-16(23)22-19-7-13-4-14(8-19)6-15(5-13)9-19/h13-15H,4-10H2,1-3H3,(H,22,23).
What are the key properties of N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide?
N-(1-adamantyl)-2-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide has a molecular weight of 361.51 g/mol, XLogP of 3.28, 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-(5,6-dimethyl-2-methylsulfanylpyrimidin-4-yl)oxyacetamide is sourced from PubChem (CID 162470260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).