2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone

C20H17N3O4S — CID 1265579

IUPAC2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H17N3O4S/c1-13-10-18(14-6-8-17(27-2)9-7-14)22-20(21-13)28-12-19(24)15-4-3-5-16(11-15)23(25)26/h3-11H,12H2,1-2H3
InChIKeyXRCIQLZEEYOWLR-UHFFFAOYSA-N
MW395.44 g/mol
LogP4.34
Rot. Bonds7

About 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone

2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone (PubChem CID 1265579) has the molecular formula C20H17N3O4S and a molecular weight of 395.44 g/mol. Its IUPAC name is 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
PubChem CID1265579
Molecular FormulaC20H17N3O4S
Molecular Weight395.44 g/mol
Exact Mass395.09
IUPAC Name2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone
SMILESCOc1ccc(-c2cc(C)nc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C20H17N3O4S/c1-13-10-18(14-6-8-17(27-2)9-7-14)22-20(21-13)28-12-19(24)15-4-3-5-16(11-15)23(25)26/h3-11H,12H2,1-2H3
InChIKeyXRCIQLZEEYOWLR-UHFFFAOYSA-N
XLogP4.34
TPSA95.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.44
LogP ≤ 54.34
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'}

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Related Compounds

2-[(4,6-Dimethyl-2-pyrimidinyl)thio]-1-(4-methoxy-3-nitrophenyl)ethanone
CID 772004
3-[[[4-(4-Methoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]thio]methyl]benzoic acid
CID 1252042
[6-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-oxopyran-3-yl] 3-nitrobenzoate
CID 7217940
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-methoxy-3-methylphenyl)ethanone
CID 715415
Benzeneacetic acid, alpha-((4-(4-methoxyphenyl)-6-methyl-2-pyrimidinyl)thio)-
CID 3070920
N-(4-acetylphenyl)-2-{[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl}acetamide
CID 1146077
3-[[4-(4-Methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanylmethyl]benzoic acid
CID 1265466
2-[(4,6-Dimethylpyrimidin-2-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 694596
1-[3-[(4,6-Dimethylpyrimidin-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 950147
2-[4-(4-methoxyphenyl)-6-(4-nitrophenyl)pyrimidin-2-yl]sulfanyl-N-[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]phenyl]acetamide
CID 171355229
4-(4-Methoxyphenyl)-2-[(3-nitrophenyl)methylsulfanyl]pyrimidine
CID 2823614
N-(3-acetylphenyl)-2-{[4-(3,4-dimethoxyphenyl)-6-(trifluoromethyl)-2-pyrimidinyl]sulfanyl}acetamide
CID 1166103

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The IUPAC name of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone (CID 1265579) is 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone.
What is the SMILES notation for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The canonical SMILES for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone is COc1ccc(-c2cc(C)nc(SCC(=O)c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
The InChIKey is XRCIQLZEEYOWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S/c1-13-10-18(14-6-8-17(27-2)9-7-14)22-20(21-13)28-12-19(24)15-4-3-5-16(11-15)23(25)26/h3-11H,12H2,1-2H3.
What are the key properties of 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone?
2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone has a molecular weight of 395.44 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methoxyphenyl)-6-methylpyrimidin-2-yl]sulfanyl-1-(3-nitrophenyl)ethanone is sourced from PubChem (CID 1265579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).