2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde

C18H13N3O3S — CID 126391265

IUPAC2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
SMILESCc1cc(-c2ccccc2)nc(Sc2ccc([N+](=O)[O-])cc2C=O)n1
InChIInChI=1S/C18H13N3O3S/c1-12-9-16(13-5-3-2-4-6-13)20-18(19-12)25-17-8-7-15(21(23)24)10-14(17)11-22/h2-11H,1H3
InChIKeyWVHFCHXGWUTPRJ-UHFFFAOYSA-N
MW351.39 g/mol
LogP4.32
Rot. Bonds5

About 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde

2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde (PubChem CID 126391265) has the molecular formula C18H13N3O3S and a molecular weight of 351.39 g/mol. Its IUPAC name is 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
PubChem CID126391265
Molecular FormulaC18H13N3O3S
Molecular Weight351.39 g/mol
Exact Mass351.07
IUPAC Name2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
SMILESCc1cc(-c2ccccc2)nc(Sc2ccc([N+](=O)[O-])cc2C=O)n1
InChIInChI=1S/C18H13N3O3S/c1-12-9-16(13-5-3-2-4-6-13)20-18(19-12)25-17-8-7-15(21(23)24)10-14(17)11-22/h2-11H,1H3
InChIKeyWVHFCHXGWUTPRJ-UHFFFAOYSA-N
XLogP4.32
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.39
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-formyl-4-nitrophenyl)sulfanyl-6-phenyl-4-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile
CID 23102217
2,4-dichloro-N-[(E)-[2-(4,6-diphenylpyrimidin-2-yl)sulfanyl-5-nitrophenyl]methylideneamino]benzamide
CID 126117727
2-(1H-benzimidazol-2-ylsulfanyl)-5-nitrobenzaldehyde
CID 27184535
N-(3-chlorophenyl)-1-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methanimine
CID 126118582
2-[[5-(2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-5-nitrobenzaldehyde
CID 137084881
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
CID 126123220
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-5-nitrobenzaldehyde
CID 23102050
4-acetamido-N-[(E)-[5-nitro-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]benzamide
CID 126373267
2-ethylsulfanyl-5-nitrobenzaldehyde
CID 59191772
N-[2-(2-chloro-4-nitroanilino)ethyl]-2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanylacetamide
CID 3462327
5-nitro-2-(1,3-oxazol-2-ylsulfanyl)benzaldehyde
CID 106926348
5-nitro-2-pyrazin-2-ylsulfanylbenzaldehyde
CID 63802571

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde?
The IUPAC name of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde (CID 126391265) is 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde.
What is the SMILES notation for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde?
The canonical SMILES for 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde is Cc1cc(-c2ccccc2)nc(Sc2ccc([N+](=O)[O-])cc2C=O)n1.
What is the InChIKey of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde?
The InChIKey is WVHFCHXGWUTPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O3S/c1-12-9-16(13-5-3-2-4-6-13)20-18(19-12)25-17-8-7-15(21(23)24)10-14(17)11-22/h2-11H,1H3.
What are the key properties of 2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde?
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde has a molecular weight of 351.39 g/mol, XLogP of 4.32, 5 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-5-nitrobenzaldehyde is sourced from PubChem (CID 126391265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).