2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

C18H25N3O3S — CID 135415517

IUPAC2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CCOC)c2C)n1
InChIInChI=1S/C18H25N3O3S/c1-5-6-14-10-17(23)20-18(19-14)25-11-16(22)15-9-12(2)21(13(15)3)7-8-24-4/h9-10H,5-8,11H2,1-4H3,(H,19,20,23)
InChIKeyYWVUMGSIQSWJPZ-UHFFFAOYSA-N
MW363.48 g/mol
LogP2.76
Rot. Bonds9

About 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one

2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (PubChem CID 135415517) has the molecular formula C18H25N3O3S and a molecular weight of 363.48 g/mol. Its IUPAC name is 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
PubChem CID135415517
Molecular FormulaC18H25N3O3S
Molecular Weight363.48 g/mol
Exact Mass363.16
IUPAC Name2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CCOC)c2C)n1
InChIInChI=1S/C18H25N3O3S/c1-5-6-14-10-17(23)20-18(19-14)25-11-16(22)15-9-12(2)21(13(15)3)7-8-24-4/h9-10H,5-8,11H2,1-4H3,(H,19,20,23)
InChIKeyYWVUMGSIQSWJPZ-UHFFFAOYSA-N
XLogP2.76
TPSA76.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one with MolForge

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Related Compounds

2-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135720273
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512436
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-(2-bromophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135910525
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2708674
3-[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-1,2,4-triazol-5-one
CID 30665478
2-[2-(4-iodophenyl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135949746
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(1-methylimidazol-2-yl)sulfanylethanone
CID 46758583
methyl 2-[2-[2-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135780619
methyl 2-[2-[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135596980
2-(2,4-dimethylphenyl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 112786295

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one (CID 135415517) is 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCC(=O)c2cc(C)n(CCOC)c2C)n1.
What is the InChIKey of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
The InChIKey is YWVUMGSIQSWJPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3S/c1-5-6-14-10-17(23)20-18(19-14)25-11-16(22)15-9-12(2)21(13(15)3)7-8-24-4/h9-10H,5-8,11H2,1-4H3,(H,19,20,23).
What are the key properties of 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one?
2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one has a molecular weight of 363.48 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135415517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).