1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone

C16H20N2OS — CID 4660048

IUPAC1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20N2OS/c19-14(10-20-15-17-2-1-3-18-15)16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,11-13H,4-10H2
InChIKeyVQXPWRQJROHQOF-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.35
Rot. Bonds4

About 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone

1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 4660048) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID4660048
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone
SMILESO=C(CSc1ncccn1)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H20N2OS/c19-14(10-20-15-17-2-1-3-18-15)16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,11-13H,4-10H2
InChIKeyVQXPWRQJROHQOF-UHFFFAOYSA-N
XLogP3.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1-Adamantylthio)pyrimidine
CID 12777883
1-(1-Adamantyl)-2-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylethanone
CID 33749448
1-(Pyrimidin-2-ylsulfanylmethyl)cyclohexane-1-carboxamide
CID 69679876
1-Adamantanyl-2-(4,6-diaminopyrimidin-2-ylthio)ethan-1-one
CID 4351170
N-(1-adamantylmethyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 8111792
2-(1-Adamantylmethylsulfanyl)pyrimidine
CID 11379958
2-[2-(1-Adamantyl)ethylsulfanyl]pyrimidine
CID 11437292
1-(1-Adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one
CID 16235258
1-(1-Adamantyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 24234738
2-[2-(1-Adamantyl)-2-oxoethyl]sulfanyl-4-aminopyrimidine-5-carbonitrile
CID 30834548
(2S)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one
CID 40952530
(2R)-1-(1-adamantyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylpropan-1-one
CID 40952531

Frequently Asked Questions

What is the IUPAC name of 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone (CID 4660048) is 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone is O=C(CSc1ncccn1)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is VQXPWRQJROHQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c19-14(10-20-15-17-2-1-3-18-15)16-7-11-4-12(8-16)6-13(5-11)9-16/h1-3,11-13H,4-10H2.
What are the key properties of 1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone?
1-(1-adamantyl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 288.42 g/mol, XLogP of 3.35, 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-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 4660048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).