3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione

C14H13N3O2S — CID 2824450

IUPAC3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1nccc(-c2cccnc2)n1)C(C)=O
InChIInChI=1S/C14H13N3O2S/c1-9(18)13(10(2)19)20-14-16-7-5-12(17-14)11-4-3-6-15-8-11/h3-8,13H,1-2H3
InChIKeyRQZJSWSNGWSYHY-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.18
Rot. Bonds5

About 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione

3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione (PubChem CID 2824450) has the molecular formula C14H13N3O2S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione.

Molecular Properties

Compound Name3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione
PubChem CID2824450
Molecular FormulaC14H13N3O2S
Molecular Weight287.34 g/mol
Exact Mass287.07
IUPAC Name3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione
SMILESCC(=O)C(Sc1nccc(-c2cccnc2)n1)C(C)=O
InChIInChI=1S/C14H13N3O2S/c1-9(18)13(10(2)19)20-14-16-7-5-12(17-14)11-4-3-6-15-8-11/h3-8,13H,1-2H3
InChIKeyRQZJSWSNGWSYHY-UHFFFAOYSA-N
XLogP2.18
TPSA72.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Tasuldine
CID 65666
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 1154148
1-(4-Methylphenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2891234
3-(4-Methyl-pyrimidin-2-ylsulfanyl)-1-m-tolyl-pyrrolidine-2,5-dione
CID 2920441
2-[(4,6-dimethylpyrimidin-2-yl)sulfanyl]-N'-[(E)-pyridin-3-ylmethylidene]acetohydrazide
CID 6896559
2-(Benzylsulfanyl)-4-pyrimidinecarbaldehyde oxime
CID 135545034
Ethyl 3-oxo-4-{[4-(3-pyridinyl)-2-pyrimidinyl]sulfanyl}butanoate
CID 608806
3-{[4-(2-Thienyl)-2-pyrimidinyl]sulfanyl}-2,4-pentanedione
CID 1481663
1-(2-Ethylphenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 3144303
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylpyrimidin-2-yl)sulfanylethanone
CID 798092
1-{[(10aP)-5,6-dihydropyrido[2,3-h]quinazolin-2-yl]sulfanyl}-3,3-dimethylbutan-2-one
CID 165180728
4,6-Dimethyl-2-(2-pyridin-4-ylethylsulfanyl)pyrimidine
CID 652518

Frequently Asked Questions

What is the IUPAC name of 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione?
The IUPAC name of 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione (CID 2824450) is 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione.
What is the SMILES notation for 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione?
The canonical SMILES for 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione is CC(=O)C(Sc1nccc(-c2cccnc2)n1)C(C)=O.
What is the InChIKey of 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione?
The InChIKey is RQZJSWSNGWSYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S/c1-9(18)13(10(2)19)20-14-16-7-5-12(17-14)11-4-3-6-15-8-11/h3-8,13H,1-2H3.
What are the key properties of 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione?
3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione has a molecular weight of 287.34 g/mol, XLogP of 2.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyridin-3-ylpyrimidin-2-yl)sulfanylpentane-2,4-dione is sourced from PubChem (CID 2824450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).