1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one

C13H18N2OS — CID 126559947

IUPAC1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
SMILESCSc1nccc(CC(=O)CC2CCCC2)n1
InChIInChI=1S/C13H18N2OS/c1-17-13-14-7-6-11(15-13)9-12(16)8-10-4-2-3-5-10/h6-7,10H,2-5,8-9H2,1H3
InChIKeyWGDBHFHWIJGMAM-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.89
Rot. Bonds5

About 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one

1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one (PubChem CID 126559947) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one.

Molecular Properties

Compound Name1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
PubChem CID126559947
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one
SMILESCSc1nccc(CC(=O)CC2CCCC2)n1
InChIInChI=1S/C13H18N2OS/c1-17-13-14-7-6-11(15-13)9-12(16)8-10-4-2-3-5-10/h6-7,10H,2-5,8-9H2,1H3
InChIKeyWGDBHFHWIJGMAM-UHFFFAOYSA-N
XLogP2.89
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one?
The IUPAC name of 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one (CID 126559947) is 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one.
What is the SMILES notation for 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one?
The canonical SMILES for 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one is CSc1nccc(CC(=O)CC2CCCC2)n1.
What is the InChIKey of 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one?
The InChIKey is WGDBHFHWIJGMAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-17-13-14-7-6-11(15-13)9-12(16)8-10-4-2-3-5-10/h6-7,10H,2-5,8-9H2,1H3.
What are the key properties of 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one?
1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one has a molecular weight of 250.37 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopentyl-3-(2-methylsulfanylpyrimidin-4-yl)propan-2-one is sourced from PubChem (CID 126559947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).