2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C18H22N2O2S — CID 135410616

IUPAC2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2c(C)cc(C)cc2C)n1
InChIInChI=1S/C18H22N2O2S/c1-5-6-14-9-16(22)20-18(19-14)23-10-15(21)17-12(3)7-11(2)8-13(17)4/h7-9H,5-6,10H2,1-4H3,(H,19,20,22)
InChIKeyPRYYIEVDKABBIE-UHFFFAOYSA-N
MW330.45 g/mol
LogP3.62
Rot. Bonds6

About 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135410616) has the molecular formula C18H22N2O2S and a molecular weight of 330.45 g/mol. Its IUPAC name is 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135410616
Molecular FormulaC18H22N2O2S
Molecular Weight330.45 g/mol
Exact Mass330.14
IUPAC Name2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2c(C)cc(C)cc2C)n1
InChIInChI=1S/C18H22N2O2S/c1-5-6-14-9-16(22)20-18(19-14)23-10-15(21)17-12(3)7-11(2)8-13(17)4/h7-9H,5-6,10H2,1-4H3,(H,19,20,22)
InChIKeyPRYYIEVDKABBIE-UHFFFAOYSA-N
XLogP3.62
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.45
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3,5-dimethylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408430
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512436
2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135949746
2-[2-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
N-(4-methylphenyl)-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135408881
2-[2-(4-methyl-3-nitrophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135794448
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
2-[2-[2,5-dimethyl-1-(5-methyl-1,2-oxazol-3-yl)pyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135519917
2-[2-(1-adamantyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135500341
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-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415517
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135410616) is 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)c2c(C)cc(C)cc2C)n1.
What is the InChIKey of 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is PRYYIEVDKABBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2S/c1-5-6-14-9-16(22)20-18(19-14)23-10-15(21)17-12(3)7-11(2)8-13(17)4/h7-9H,5-6,10H2,1-4H3,(H,19,20,22).
What are the key properties of 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 330.45 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135410616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).