1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

C12H18N4OS — CID 119412728

IUPAC1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CC[C@@H](N)C2)n1
InChIInChI=1S/C12H18N4OS/c1-8-5-9(2)15-12(14-8)18-7-11(17)16-4-3-10(13)6-16/h5,10H,3-4,6-7,13H2,1-2H3/t10-/m1/s1
InChIKeyIXVGICVAURTEFE-SNVBAGLBSA-N
MW266.37 g/mol
LogP0.75
Rot. Bonds3

About 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (PubChem CID 119412728) has the molecular formula C12H18N4OS and a molecular weight of 266.37 g/mol. Its IUPAC name is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.

Molecular Properties

Compound Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
PubChem CID119412728
Molecular FormulaC12H18N4OS
Molecular Weight266.37 g/mol
Exact Mass266.12
IUPAC Name1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
SMILESCc1cc(C)nc(SCC(=O)N2CC[C@@H](N)C2)n1
InChIInChI=1S/C12H18N4OS/c1-8-5-9(2)15-12(14-8)18-7-11(17)16-4-3-10(13)6-16/h5,10H,3-4,6-7,13H2,1-2H3/t10-/m1/s1
InChIKeyIXVGICVAURTEFE-SNVBAGLBSA-N
XLogP0.75
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The IUPAC name of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone (CID 119412728) is 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone.
What is the SMILES notation for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The canonical SMILES for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is Cc1cc(C)nc(SCC(=O)N2CC[C@@H](N)C2)n1.
What is the InChIKey of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
The InChIKey is IXVGICVAURTEFE-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H18N4OS/c1-8-5-9(2)15-12(14-8)18-7-11(17)16-4-3-10(13)6-16/h5,10H,3-4,6-7,13H2,1-2H3/t10-/m1/s1.
What are the key properties of 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone?
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone has a molecular weight of 266.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone is sourced from PubChem (CID 119412728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).