1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

C18H25N3O2S — CID 2102350

IUPAC1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc(C)c(C)c(C)n2)c1C
InChIInChI=1S/C18H25N3O2S/c1-11-9-16(15(5)21(11)7-8-23-6)17(22)10-24-18-19-13(3)12(2)14(4)20-18/h9H,7-8,10H2,1-6H3
InChIKeyBAUNNSGPGMPNDQ-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.44
Rot. Bonds7

About 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone

1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 2102350) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID2102350
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone
SMILESCOCCn1c(C)cc(C(=O)CSc2nc(C)c(C)c(C)n2)c1C
InChIInChI=1S/C18H25N3O2S/c1-11-9-16(15(5)21(11)7-8-23-6)17(22)10-24-18-19-13(3)12(2)14(4)20-18/h9H,7-8,10H2,1-6H3
InChIKeyBAUNNSGPGMPNDQ-UHFFFAOYSA-N
XLogP3.44
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[1-[2-(4-fluorophenyl)ethyl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 2081628
2-[(5,7-Dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2586980
1-(2,5-Dimethyl-1-propylpyrrol-3-yl)-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 2587123
1-[1-(3-Fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 2592907
1-(1-Cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylethanone
CID 2627344
1-[1-(2-Methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 2999781
1-[2,5-Dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]ethanone
CID 3530266
2-[(4,5-Dicyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9025266
2-(1-Cyclopentyltetrazol-5-yl)sulfanyl-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 9207980
2-[[2-[1-(2-methoxyethyl)-2,5-dimethyl-3-pyrrolyl]-2-oxoethyl]thio]-6-propyl-1H-pyrimidin-4-one
CID 135415517
2-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135415551
1-[1-(1-Methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
CID 3975072

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone (CID 2102350) is 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is COCCn1c(C)cc(C(=O)CSc2nc(C)c(C)c(C)n2)c1C.
What is the InChIKey of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is BAUNNSGPGMPNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-11-9-16(15(5)21(11)7-8-23-6)17(22)10-24-18-19-13(3)12(2)14(4)20-18/h9H,7-8,10H2,1-6H3.
What are the key properties of 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone?
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 347.48 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 2102350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).