2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone

C15H15N3O4S — CID 772004

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4S/c1-9-6-10(2)17-15(16-9)23-8-13(19)11-4-5-14(22-3)12(7-11)18(20)21/h4-7H,8H2,1-3H3
InChIKeyXZGGKKQDXAIYAY-UHFFFAOYSA-N
MW333.37 g/mol
LogP2.99
Rot. Bonds6

About 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone (PubChem CID 772004) has the molecular formula C15H15N3O4S and a molecular weight of 333.37 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone
PubChem CID772004
Molecular FormulaC15H15N3O4S
Molecular Weight333.37 g/mol
Exact Mass333.08
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone
SMILESCOc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H15N3O4S/c1-9-6-10(2)17-15(16-9)23-8-13(19)11-4-5-14(22-3)12(7-11)18(20)21/h4-7H,8H2,1-3H3
InChIKeyXZGGKKQDXAIYAY-UHFFFAOYSA-N
XLogP2.99
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone (CID 772004) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone is COc1ccc(C(=O)CSc2nc(C)cc(C)n2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone?
The InChIKey is XZGGKKQDXAIYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S/c1-9-6-10(2)17-15(16-9)23-8-13(19)11-4-5-14(22-3)12(7-11)18(20)21/h4-7H,8H2,1-3H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone has a molecular weight of 333.37 g/mol, XLogP of 2.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-nitrophenyl)ethanone is sourced from PubChem (CID 772004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).