N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide

C21H29N3O3S — CID 135544764

IUPACN-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(O)cc(=O)n1C1CCCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O3S/c25-17-8-19(27)24(16-3-1-2-4-16)20(22-17)28-12-18(26)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h8,13-16,25H,1-7,9-12H2,(H,23,26)
InChIKeySHFFPXGGXCAPKG-UHFFFAOYSA-N
MW403.55 g/mol
LogP3.24
Rot. Bonds5

About N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide

N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide (PubChem CID 135544764) has the molecular formula C21H29N3O3S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide
PubChem CID135544764
Molecular FormulaC21H29N3O3S
Molecular Weight403.55 g/mol
Exact Mass403.19
IUPAC NameN-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide
SMILESO=C(CSc1nc(O)cc(=O)n1C1CCCC1)NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C21H29N3O3S/c25-17-8-19(27)24(16-3-1-2-4-16)20(22-17)28-12-18(26)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h8,13-16,25H,1-7,9-12H2,(H,23,26)
InChIKeySHFFPXGGXCAPKG-UHFFFAOYSA-N
XLogP3.24
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide (CID 135544764) is N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide is O=C(CSc1nc(O)cc(=O)n1C1CCCC1)NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide?
The InChIKey is SHFFPXGGXCAPKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O3S/c25-17-8-19(27)24(16-3-1-2-4-16)20(22-17)28-12-18(26)23-21-9-13-5-14(10-21)7-15(6-13)11-21/h8,13-16,25H,1-7,9-12H2,(H,23,26).
What are the key properties of N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide?
N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide has a molecular weight of 403.55 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-2-(1-cyclopentyl-4-hydroxy-6-oxopyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 135544764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).