2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone

C19H15N3O3S — CID 2237362

IUPAC2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H15N3O3S/c1-13-10-17(14-6-3-2-4-7-14)21-19(20-13)26-12-18(23)15-8-5-9-16(11-15)22(24)25/h2-11H,12H2,1H3
InChIKeyDYYLUILEQOFINV-UHFFFAOYSA-N
MW365.41 g/mol
LogP4.34
Rot. Bonds6

About 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 2237362) has the molecular formula C19H15N3O3S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID2237362
Molecular FormulaC19H15N3O3S
Molecular Weight365.41 g/mol
Exact Mass365.08
IUPAC Name2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCc1cc(-c2ccccc2)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C19H15N3O3S/c1-13-10-17(14-6-3-2-4-7-14)21-19(20-13)26-12-18(23)15-8-5-9-16(11-15)22(24)25/h2-11H,12H2,1H3
InChIKeyDYYLUILEQOFINV-UHFFFAOYSA-N
XLogP4.34
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 54.34
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
4-(((4,6-dimethylpyrimidin-2-yl)sulfanyl)methyl)-N'-(1-(4-methyl-3-nitrophenyl)ethylidene)benzohydrazide
CID 24435409
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-[6-Methyl-2-(2-oxo-2-phenyl-ethylsulfanyl)-pyrimidin-4-ylsulfanyl]-1-p-tolyl-ethanone
CID 1374630
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
1-{3-[4-(3-Nitro-phenyl)-thiazol-2-ylamino]-phenyl}-ethanone
CID 11958835
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-fluorophenyl)ethan-1-one
CID 715412
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 592661

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone (CID 2237362) is 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone is Cc1cc(-c2ccccc2)nc(SCC(=O)c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is DYYLUILEQOFINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N3O3S/c1-13-10-17(14-6-3-2-4-7-14)21-19(20-13)26-12-18(23)15-8-5-9-16(11-15)22(24)25/h2-11H,12H2,1H3.
What are the key properties of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone?
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 365.41 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 2237362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).