2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one

C12H19N3OS — CID 136913797

IUPAC2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(N)C2CCCC2)n1
InChIInChI=1S/C12H19N3OS/c1-8-6-11(16)15-12(14-8)17-7-10(13)9-4-2-3-5-9/h6,9-10H,2-5,7,13H2,1H3,(H,14,15,16)
InChIKeyMEOCTHYLLHLMNE-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.69
Rot. Bonds4

About 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one

2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 136913797) has the molecular formula C12H19N3OS and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID136913797
Molecular FormulaC12H19N3OS
Molecular Weight253.37 g/mol
Exact Mass253.12
IUPAC Name2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(N)C2CCCC2)n1
InChIInChI=1S/C12H19N3OS/c1-8-6-11(16)15-12(14-8)17-7-10(13)9-4-2-3-5-9/h6,9-10H,2-5,7,13H2,1H3,(H,14,15,16)
InChIKeyMEOCTHYLLHLMNE-UHFFFAOYSA-N
XLogP1.69
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 136913797) is 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(N)C2CCCC2)n1.
What is the InChIKey of 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is MEOCTHYLLHLMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3OS/c1-8-6-11(16)15-12(14-8)17-7-10(13)9-4-2-3-5-9/h6,9-10H,2-5,7,13H2,1H3,(H,14,15,16).
What are the key properties of 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one?
2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 253.37 g/mol, XLogP of 1.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-2-cyclopentylethyl)sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136913797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).