5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one

C11H13N3OS — CID 141028917

IUPAC5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one
SMILESCC1=CN(Cc2ccccn2)C(=O)NC1S
InChIInChI=1S/C11H13N3OS/c1-8-6-14(11(15)13-10(8)16)7-9-4-2-3-5-12-9/h2-6,10,16H,7H2,1H3,(H,13,15)
InChIKeyHOHLIUBMBXORFL-UHFFFAOYSA-N
MW235.31 g/mol
LogP1.77
Rot. Bonds2

About 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one

5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one (PubChem CID 141028917) has the molecular formula C11H13N3OS and a molecular weight of 235.31 g/mol. Its IUPAC name is 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one.

Molecular Properties

Compound Name5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one
PubChem CID141028917
Molecular FormulaC11H13N3OS
Molecular Weight235.31 g/mol
Exact Mass235.08
IUPAC Name5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one
SMILESCC1=CN(Cc2ccccn2)C(=O)NC1S
InChIInChI=1S/C11H13N3OS/c1-8-6-14(11(15)13-10(8)16)7-9-4-2-3-5-12-9/h2-6,10,16H,7H2,1H3,(H,13,15)
InChIKeyHOHLIUBMBXORFL-UHFFFAOYSA-N
XLogP1.77
TPSA45.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one?
The IUPAC name of 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one (CID 141028917) is 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one.
What is the SMILES notation for 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one?
The canonical SMILES for 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one is CC1=CN(Cc2ccccn2)C(=O)NC1S.
What is the InChIKey of 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one?
The InChIKey is HOHLIUBMBXORFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS/c1-8-6-14(11(15)13-10(8)16)7-9-4-2-3-5-12-9/h2-6,10,16H,7H2,1H3,(H,13,15).
What are the key properties of 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one?
5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one has a molecular weight of 235.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(pyridin-2-ylmethyl)-6-sulfanyl-1,6-dihydropyrimidin-2-one is sourced from PubChem (CID 141028917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).