[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

C21H28N4O4S — CID 18286949

IUPAC[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H28N4O4S/c1-12-3-13(2)23-20(22-12)30-11-18(27)29-10-17(26)24-19(28)25-21-7-14-4-15(8-21)6-16(5-14)9-21/h3,14-16H,4-11H2,1-2H3,(H2,24,25,26,28)
InChIKeyRIXANGWPMVBXOI-UHFFFAOYSA-N
MW432.55 g/mol
LogP2.52
Rot. Bonds6

About [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate

[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (PubChem CID 18286949) has the molecular formula C21H28N4O4S and a molecular weight of 432.55 g/mol. Its IUPAC name is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.

Molecular Properties

Compound Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
PubChem CID18286949
Molecular FormulaC21H28N4O4S
Molecular Weight432.55 g/mol
Exact Mass432.18
IUPAC Name[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
SMILESCc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C21H28N4O4S/c1-12-3-13(2)23-20(22-12)30-11-18(27)29-10-17(26)24-19(28)25-21-7-14-4-15(8-21)6-16(5-14)9-21/h3,14-16H,4-11H2,1-2H3,(H2,24,25,26,28)
InChIKeyRIXANGWPMVBXOI-UHFFFAOYSA-N
XLogP2.52
TPSA110.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate with MolForge

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 18228212
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 8902818
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(2-methyl-1,3-thiazol-4-yl)acetate
CID 3567837
1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 4670655
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-phenylacetate
CID 7874624
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854032
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 7228984
[2-(1-adamantylamino)-2-oxoethyl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836298
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2S)-2-hydroxy-2-phenylacetate
CID 7821444
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753901
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 5-methyl-4-propylthiophene-2-carboxylate
CID 7418709

Frequently Asked Questions

What is the IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The IUPAC name of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate (CID 18286949) is [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate.
What is the SMILES notation for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The canonical SMILES for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is Cc1cc(C)nc(SCC(=O)OCC(=O)NC(=O)NC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
The InChIKey is RIXANGWPMVBXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4S/c1-12-3-13(2)23-20(22-12)30-11-18(27)29-10-17(26)24-19(28)25-21-7-14-4-15(8-21)6-16(5-14)9-21/h3,14-16H,4-11H2,1-2H3,(H2,24,25,26,28).
What are the key properties of [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate?
[2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate has a molecular weight of 432.55 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantylcarbamoylamino)-2-oxoethyl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate is sourced from PubChem (CID 18286949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).