4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one

C13H15N3OS — CID 135400711

IUPAC4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1nc(SCc2cccnc2)[nH]c(=O)c1C
InChIInChI=1S/C13H15N3OS/c1-3-11-9(2)12(17)16-13(15-11)18-8-10-5-4-6-14-7-10/h4-7H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyQYPNDQHIGWAQSH-UHFFFAOYSA-N
MW261.35 g/mol
LogP2.33
Rot. Bonds4

About 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one

4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135400711) has the molecular formula C13H15N3OS and a molecular weight of 261.35 g/mol. Its IUPAC name is 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135400711
Molecular FormulaC13H15N3OS
Molecular Weight261.35 g/mol
Exact Mass261.09
IUPAC Name4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1nc(SCc2cccnc2)[nH]c(=O)c1C
InChIInChI=1S/C13H15N3OS/c1-3-11-9(2)12(17)16-13(15-11)18-8-10-5-4-6-14-7-10/h4-7H,3,8H2,1-2H3,(H,15,16,17)
InChIKeyQYPNDQHIGWAQSH-UHFFFAOYSA-N
XLogP2.33
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 135400711) is 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is CCc1nc(SCc2cccnc2)[nH]c(=O)c1C.
What is the InChIKey of 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is QYPNDQHIGWAQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3OS/c1-3-11-9(2)12(17)16-13(15-11)18-8-10-5-4-6-14-7-10/h4-7H,3,8H2,1-2H3,(H,15,16,17).
What are the key properties of 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 261.35 g/mol, XLogP of 2.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-5-methyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135400711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).