1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one

C9H11N3OS — CID 168709168

IUPAC1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESCc1ncncc1N1CC(S)CC1=O
InChIInChI=1S/C9H11N3OS/c1-6-8(3-10-5-11-6)12-4-7(14)2-9(12)13/h3,5,7,14H,2,4H2,1H3
InChIKeyBAVJOMIOQVGQDH-UHFFFAOYSA-N
MW209.27 g/mol
LogP0.82
Rot. Bonds1

About 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one

1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709168) has the molecular formula C9H11N3OS and a molecular weight of 209.27 g/mol. Its IUPAC name is 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709168
Molecular FormulaC9H11N3OS
Molecular Weight209.27 g/mol
Exact Mass209.06
IUPAC Name1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one
SMILESCc1ncncc1N1CC(S)CC1=O
InChIInChI=1S/C9H11N3OS/c1-6-8(3-10-5-11-6)12-4-7(14)2-9(12)13/h3,5,7,14H,2,4H2,1H3
InChIKeyBAVJOMIOQVGQDH-UHFFFAOYSA-N
XLogP0.82
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(4-chloro-2,5-dimethylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709013
5-(4-cyclopropylpiperidin-1-yl)-4-methylpyrimidine
CID 176552549
1-(4-aminopyrimidin-5-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672251
1-(2-chloro-6-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708954
ethyl 2-(2-oxo-4-sulfanylpyrrolidin-1-yl)-1,3-oxazole-5-carboxylate
CID 168708254
1-(6-chloro-5-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168709041
[2-(2-oxo-4-sulfanylpyrrolidin-1-yl)pyrimidin-5-yl]boronic acid
CID 168710746
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(5-methoxypyrazin-2-yl)-4-sulfanylpyrrolidin-2-one
CID 168708682
1-pyridazin-4-yl-4-sulfanylpyrrolidin-2-one
CID 168710654
1-(3-ethyl-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708315
1-(5-fluoro-3-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710266

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one (CID 168709168) is 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one is Cc1ncncc1N1CC(S)CC1=O.
What is the InChIKey of 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is BAVJOMIOQVGQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3OS/c1-6-8(3-10-5-11-6)12-4-7(14)2-9(12)13/h3,5,7,14H,2,4H2,1H3.
What are the key properties of 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one?
1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 209.27 g/mol, XLogP of 0.82, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpyrimidin-5-yl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).