1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone

C14H13N3O3S — CID 104613933

IUPAC1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Sc2nc(C)cc(C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O3S/c1-8-6-9(2)16-14(15-8)21-11-4-5-13(17(19)20)12(7-11)10(3)18/h4-7H,1-3H3
InChIKeyVUUIIPAKVYILLH-UHFFFAOYSA-N
MW303.34 g/mol
LogP3.36
Rot. Bonds4

About 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone

1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone (PubChem CID 104613933) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
PubChem CID104613933
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone
SMILESCC(=O)c1cc(Sc2nc(C)cc(C)n2)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H13N3O3S/c1-8-6-9(2)16-14(15-8)21-11-4-5-13(17(19)20)12(7-11)10(3)18/h4-7H,1-3H3
InChIKeyVUUIIPAKVYILLH-UHFFFAOYSA-N
XLogP3.36
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[5-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 106923047
1-[5-[(3-methyl-1,2,4-thiadiazol-5-yl)sulfanyl]-2-nitrophenyl]ethanone
CID 104613962
1-[2-nitro-5-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 104613924
5-(5-methylpyrimidin-2-yl)sulfanyl-2-nitrobenzoic acid
CID 61382645
1-(2-nitro-4-pyrimidin-2-ylsulfanylphenyl)ethanone
CID 113423395
1-[5-(2,5-difluorophenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613917
1-[5-(2-methoxyphenyl)sulfanyl-2-nitrophenyl]ethanone
CID 104613928
2-amino-5-(4,6-dimethylpyrimidin-2-yl)sulfanylbenzoic acid
CID 62303956
3-(3-acetyl-4-nitrophenyl)sulfanyl-4-ethyl-1H-1,2,4-triazol-5-one
CID 104613941
1-(5-cyclopentylsulfanyl-2-nitrophenyl)ethanone
CID 104613942
1-[2-nitro-5-(oxetan-3-ylsulfanyl)phenyl]ethanone
CID 104613957
5-methylsulfanyl-2-nitrobenzamide
CID 43091237

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone?
The IUPAC name of 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone (CID 104613933) is 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone.
What is the SMILES notation for 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone?
The canonical SMILES for 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone is CC(=O)c1cc(Sc2nc(C)cc(C)n2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone?
The InChIKey is VUUIIPAKVYILLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-8-6-9(2)16-14(15-8)21-11-4-5-13(17(19)20)12(7-11)10(3)18/h4-7H,1-3H3.
What are the key properties of 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone?
1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone has a molecular weight of 303.34 g/mol, XLogP of 3.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-nitrophenyl]ethanone is sourced from PubChem (CID 104613933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).