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

C12H13N3OS — CID 135561573

IUPAC4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cccnc2)n1
InChIInChI=1S/C12H13N3OS/c1-2-10-6-11(16)15-12(14-10)17-8-9-4-3-5-13-7-9/h3-7H,2,8H2,1H3,(H,14,15,16)
InChIKeyMAZMWHIKUIVNNM-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.02
Rot. Bonds4

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

4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135561573) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135561573
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCc2cccnc2)n1
InChIInChI=1S/C12H13N3OS/c1-2-10-6-11(16)15-12(14-10)17-8-9-4-3-5-13-7-9/h3-7H,2,8H2,1H3,(H,14,15,16)
InChIKeyMAZMWHIKUIVNNM-UHFFFAOYSA-N
XLogP2.02
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one (CID 135561573) is 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCc2cccnc2)n1.
What is the InChIKey of 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is MAZMWHIKUIVNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-10-6-11(16)15-12(14-10)17-8-9-4-3-5-13-7-9/h3-7H,2,8H2,1H3,(H,14,15,16).
What are the key properties of 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one?
4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 247.32 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(pyridin-3-ylmethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).