1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone

C19H19N3OS — CID 2100427

IUPAC1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccccc1
InChIInChI=1S/C19H19N3OS/c1-14-11-17(18(23)13-24-19-20-9-6-10-21-19)15(2)22(14)12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3
InChIKeyAGKOKHVKNMPUPG-UHFFFAOYSA-N
MW337.45 g/mol
LogP3.92
Rot. Bonds6

About 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone

1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone (PubChem CID 2100427) has the molecular formula C19H19N3OS and a molecular weight of 337.45 g/mol. Its IUPAC name is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone.

Molecular Properties

Compound Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
PubChem CID2100427
Molecular FormulaC19H19N3OS
Molecular Weight337.45 g/mol
Exact Mass337.12
IUPAC Name1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone
SMILESCc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccccc1
InChIInChI=1S/C19H19N3OS/c1-14-11-17(18(23)13-24-19-20-9-6-10-21-19)15(2)22(14)12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3
InChIKeyAGKOKHVKNMPUPG-UHFFFAOYSA-N
XLogP3.92
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone?
The IUPAC name of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone (CID 2100427) is 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone.
What is the SMILES notation for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone?
The canonical SMILES for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone is Cc1cc(C(=O)CSc2ncccn2)c(C)n1Cc1ccccc1.
What is the InChIKey of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone?
The InChIKey is AGKOKHVKNMPUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3OS/c1-14-11-17(18(23)13-24-19-20-9-6-10-21-19)15(2)22(14)12-16-7-4-3-5-8-16/h3-11H,12-13H2,1-2H3.
What are the key properties of 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone?
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone has a molecular weight of 337.45 g/mol, XLogP of 3.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-pyrimidin-2-ylsulfanylethanone is sourced from PubChem (CID 2100427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).