1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

C14H14N4OS — CID 168672276

IUPAC1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nccc(-c2cccnc2)n1
InChIInChI=1S/C14H14N4OS/c19-13-6-10(9-20)8-18(13)14-16-5-3-12(17-14)11-2-1-4-15-7-11/h1-5,7,10,20H,6,8-9H2
InChIKeySFWJHCOGFTUVAB-UHFFFAOYSA-N
MW286.36 g/mol
LogP1.82
Rot. Bonds3

About 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168672276) has the molecular formula C14H14N4OS and a molecular weight of 286.36 g/mol. Its IUPAC name is 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168672276
Molecular FormulaC14H14N4OS
Molecular Weight286.36 g/mol
Exact Mass286.09
IUPAC Name1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1nccc(-c2cccnc2)n1
InChIInChI=1S/C14H14N4OS/c19-13-6-10(9-20)8-18(13)14-16-5-3-12(17-14)11-2-1-4-15-7-11/h1-5,7,10,20H,6,8-9H2
InChIKeySFWJHCOGFTUVAB-UHFFFAOYSA-N
XLogP1.82
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168672276) is 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1nccc(-c2cccnc2)n1.
What is the InChIKey of 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is SFWJHCOGFTUVAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4OS/c19-13-6-10(9-20)8-18(13)14-16-5-3-12(17-14)11-2-1-4-15-7-11/h1-5,7,10,20H,6,8-9H2.
What are the key properties of 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 286.36 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pyridin-3-ylpyrimidin-2-yl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168672276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).