1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone

C16H21N3O2S — CID 3975072

IUPAC1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2ncccn2)c1C
InChIInChI=1S/C16H21N3O2S/c1-11-8-14(13(3)19(11)12(2)9-21-4)15(20)10-22-16-17-6-5-7-18-16/h5-8,12H,9-10H2,1-4H3
InChIKeyYSNPVESHMZGIBI-UHFFFAOYSA-N
MW319.43 g/mol
LogP3.08
Rot. Bonds7

About 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone

1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 3975072) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
PubChem CID3975072
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone
SMILESCOCC(C)n1c(C)cc(C(=O)CSc2ncccn2)c1C
InChIInChI=1S/C16H21N3O2S/c1-11-8-14(13(3)19(11)12(2)9-21-4)15(20)10-22-16-17-6-5-7-18-16/h5-8,12H,9-10H2,1-4H3
InChIKeyYSNPVESHMZGIBI-UHFFFAOYSA-N
XLogP3.08
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone (CID 3975072) is 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone is COCC(C)n1c(C)cc(C(=O)CSc2ncccn2)c1C.
What is the InChIKey of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is YSNPVESHMZGIBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-11-8-14(13(3)19(11)12(2)9-21-4)15(20)10-22-16-17-6-5-7-18-16/h5-8,12H,9-10H2,1-4H3.
What are the key properties of 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone?
1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 319.43 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 3975072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).