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

C14H13N3O3S — CID 592661

IUPAC2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H13N3O3S/c1-9-7-10(2)16-14(15-9)21-8-13(18)11-3-5-12(6-4-11)17(19)20/h3-7H,8H2,1-2H3
InChIKeyWEIRZXXYWLOSMA-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.98
Rot. Bonds5

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

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone (PubChem CID 592661) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
PubChem CID592661
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
SMILESCc1cc(C)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C14H13N3O3S/c1-9-7-10(2)16-14(15-9)21-8-13(18)11-3-5-12(6-4-11)17(19)20/h3-7H,8H2,1-2H3
InChIKeyWEIRZXXYWLOSMA-UHFFFAOYSA-N
XLogP2.98
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.98
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-(2,4-Difluoro-phenyl)-2-(4,6-dimethyl-pyrimidin-2-ylsulfanyl)-ethanone
CID 694586
1-[4-[(6-Methyl-2-methylsulfanyl-5-prop-2-enylpyrimidin-4-yl)amino]phenyl]ethanone
CID 789775
4,6-Dimethyl-2-[(4-nitrobenzyl)sulfanyl]pyrimidine
CID 572519
2-[(4-Methyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 967267
2-[(4-Methylpyrimidin-2-yl)sulfanyl]-1-(4-nitrophenyl)ethanone
CID 977824
2-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-{[4-(4-Methylphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 2228117
3-[(4,6-Dimethylpyrimidin-2-yl)thio]-1-phenylprop-2-en-1-one
CID 5713202
(E)-3-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(2-fluorophenyl)prop-2-en-1-one
CID 5713206
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one
CID 715412
Ethanone, 1-[4-[(4,6-dimethyl-2-pyrimidinyl)amino]phenyl]-
CID 734484
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-fluoro-3-methylphenyl)ethanone
CID 849788

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The IUPAC name of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone (CID 592661) is 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The canonical SMILES for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone is Cc1cc(C)nc(SCC(=O)c2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
The InChIKey is WEIRZXXYWLOSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-9-7-10(2)16-14(15-9)21-8-13(18)11-3-5-12(6-4-11)17(19)20/h3-7H,8H2,1-2H3.
What are the key properties of 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone?
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone has a molecular weight of 303.34 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone is sourced from PubChem (CID 592661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).