2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one

C12H13N3OS — CID 13373518

IUPAC2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one
SMILESCSc1ncc(CCc2cccnc2)c(=O)[nH]1
InChIInChI=1S/C12H13N3OS/c1-17-12-14-8-10(11(16)15-12)5-4-9-3-2-6-13-7-9/h2-3,6-8H,4-5H2,1H3,(H,14,15,16)
InChIKeyARYYOAKKPWSHOX-UHFFFAOYSA-N
MW247.32 g/mol
LogP1.67
Rot. Bonds4

About 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one

2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one (PubChem CID 13373518) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one
PubChem CID13373518
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one
SMILESCSc1ncc(CCc2cccnc2)c(=O)[nH]1
InChIInChI=1S/C12H13N3OS/c1-17-12-14-8-10(11(16)15-12)5-4-9-3-2-6-13-7-9/h2-3,6-8H,4-5H2,1H3,(H,14,15,16)
InChIKeyARYYOAKKPWSHOX-UHFFFAOYSA-N
XLogP1.67
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 ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9-phenylnonylsulfanyl)-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 18470272
5-(methylaminomethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 83876552
2-(2-methylsulfanyl-6-oxo-1H-pyrimidin-5-yl)acetate
CID 19781543
3-(2-phenylethyl)pyridine;hydrochloride
CID 71669595
5-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 70591516
2-[7-(4-chlorophenyl)sulfinylheptylsulfanyl]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 18470140
5-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-1H-pyrimidin-6-one
CID 18768448
2-(2-pyridin-3-ylethyl)aniline;dihydrochloride
CID 45075131
3-(2-pyridin-3-ylethyl)-1H-indole
CID 19005702
5-(3-chloroprop-1-enyl)-2-methylsulfanyl-1H-pyrimidin-6-one
CID 169477304
2-methylsulfanyl-6-oxo-4-pyridin-3-yl-1H-pyrimidine-5-carbonitrile
CID 136795080
2-[4-(5-methyl-1H-imidazol-4-yl)butylamino]-5-(pyridin-3-ylmethyl)-1H-pyrimidin-6-one
CID 14338593

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one (CID 13373518) is 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one is CSc1ncc(CCc2cccnc2)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one?
The InChIKey is ARYYOAKKPWSHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-17-12-14-8-10(11(16)15-12)5-4-9-3-2-6-13-7-9/h2-3,6-8H,4-5H2,1H3,(H,14,15,16).
What are the key properties of 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one?
2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one has a molecular weight of 247.32 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(2-pyridin-3-ylethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 13373518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).