4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one

C13H21N3OS — CID 136685059

IUPAC4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCN2CCCC2)n1
InChIInChI=1S/C13H21N3OS/c1-2-5-11-10-12(17)15-13(14-11)18-9-8-16-6-3-4-7-16/h10H,2-9H2,1H3,(H,14,15,17)
InChIKeyJDIDLIJOQINEKV-UHFFFAOYSA-N
MW267.40 g/mol
LogP1.91
Rot. Bonds6

About 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one

4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 136685059) has the molecular formula C13H21N3OS and a molecular weight of 267.40 g/mol. Its IUPAC name is 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID136685059
Molecular FormulaC13H21N3OS
Molecular Weight267.40 g/mol
Exact Mass267.14
IUPAC Name4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCCN2CCCC2)n1
InChIInChI=1S/C13H21N3OS/c1-2-5-11-10-12(17)15-13(14-11)18-9-8-16-6-3-4-7-16/h10H,2-9H2,1H3,(H,14,15,17)
InChIKeyJDIDLIJOQINEKV-UHFFFAOYSA-N
XLogP1.91
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.40
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3-hydroxypropylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135893852
2-[3-(dimethylamino)propylsulfanyl]-4-propyl-1H-pyrimidin-6-one
CID 136685058
2-[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135788762
2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 135423612
2-(2-morpholin-4-yl-2-oxoethyl)sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135413053
2-[2-oxo-2-(2,4,6-trimethylphenyl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135410616
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135451712
2-(oxolan-2-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135537400
2-[2-cyclopentyl-2-(methylamino)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 136913794
2-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]sulfanyl-4-propyl-1H-pyrimidin-6-one
CID 135512436
2-(1,2-oxazol-3-ylmethylsulfanyl)-4-propyl-1H-pyrimidin-6-one
CID 135998670
3-[(4-butyl-6-oxo-1H-pyrimidin-2-yl)sulfanyl]propanoic acid
CID 136923233

Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one (CID 136685059) is 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCCN2CCCC2)n1.
What is the InChIKey of 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is JDIDLIJOQINEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3OS/c1-2-5-11-10-12(17)15-13(14-11)18-9-8-16-6-3-4-7-16/h10H,2-9H2,1H3,(H,14,15,17).
What are the key properties of 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one?
4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 267.40 g/mol, XLogP of 1.91, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(2-pyrrolidin-1-ylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136685059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).