1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C18H24N2OS — CID 4670655

IUPAC1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H24N2OS/c1-11-3-12(2)20-17(19-11)22-10-16(21)18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-15H,4-10H2,1-2H3
InChIKeyCGYBHVUSAVJKCP-UHFFFAOYSA-N
MW316.47 g/mol
LogP3.97
Rot. Bonds4

About 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 4670655) has the molecular formula C18H24N2OS and a molecular weight of 316.47 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID4670655
Molecular FormulaC18H24N2OS
Molecular Weight316.47 g/mol
Exact Mass316.16
IUPAC Name1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C18H24N2OS/c1-11-3-12(2)20-17(19-11)22-10-16(21)18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-15H,4-10H2,1-2H3
InChIKeyCGYBHVUSAVJKCP-UHFFFAOYSA-N
XLogP3.97
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.47
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 4670655) is 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is CGYBHVUSAVJKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2OS/c1-11-3-12(2)20-17(19-11)22-10-16(21)18-7-13-4-14(8-18)6-15(5-13)9-18/h3,13-15H,4-10H2,1-2H3.
What are the key properties of 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 316.47 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-adamantyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 4670655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).