4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one

C13H15N3OS — CID 135561401

IUPAC4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccccn2)n1
InChIInChI=1S/C13H15N3OS/c1-2-5-10-8-12(17)16-13(15-10)18-9-11-6-3-4-7-14-11/h3-4,6-8H,2,5,9H2,1H3,(H,15,16,17)
InChIKeyHLSBRDOXVAHCPQ-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.41
Rot. Bonds5

About 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one

4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135561401) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135561401
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCCc1cc(=O)[nH]c(SCc2ccccn2)n1
InChIInChI=1S/C13H15N3OS/c1-2-5-10-8-12(17)16-13(15-10)18-9-11-6-3-4-7-14-11/h3-4,6-8H,2,5,9H2,1H3,(H,15,16,17)
InChIKeyHLSBRDOXVAHCPQ-UHFFFAOYSA-N
XLogP2.41
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 135561401) is 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one is CCCc1cc(=O)[nH]c(SCc2ccccn2)n1.
What is the InChIKey of 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is HLSBRDOXVAHCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-2-5-10-8-12(17)16-13(15-10)18-9-11-6-3-4-7-14-11/h3-4,6-8H,2,5,9H2,1H3,(H,15,16,17).
What are the key properties of 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one?
4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 261.35 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-2-(pyridin-2-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).