2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C19H26N2O2S — CID 135500341

IUPAC2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H26N2O2S/c1-2-3-15-7-17(23)21-18(20-15)24-11-16(22)19-8-12-4-13(9-19)6-14(5-12)10-19/h7,12-14H,2-6,8-11H2,1H3,(H,20,21,23)
InChIKeyYNEKCLZBTFZCAY-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.60
Rot. Bonds6

About 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135500341) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135500341
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C19H26N2O2S/c1-2-3-15-7-17(23)21-18(20-15)24-11-16(22)19-8-12-4-13(9-19)6-14(5-12)10-19/h7,12-14H,2-6,8-11H2,1H3,(H,20,21,23)
InChIKeyYNEKCLZBTFZCAY-UHFFFAOYSA-N
XLogP3.60
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-hydroxy-1H-pyrimidin-6-one
CID 2836543
N-[2-(1-adamantyl)ethyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135403598
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135413053
2-[2-oxo-2-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136832277
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
N-[2-methyl-4-[3-methyl-4-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]phenyl]phenyl]-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135795838
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-[6-[[2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetyl]amino]-2-pyridinyl]acetamide
CID 135795858
2-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135488234
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135788762

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135500341) is 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)C23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is YNEKCLZBTFZCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-2-3-15-7-17(23)21-18(20-15)24-11-16(22)19-8-12-4-13(9-19)6-14(5-12)10-19/h7,12-14H,2-6,8-11H2,1H3,(H,20,21,23).
What are the key properties of 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 346.50 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135500341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).