4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde

C13H11N3O3S — CID 894093

IUPAC4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde
SMILESCc1cc(C)nc(Sc2ccc(C=O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H11N3O3S/c1-8-5-9(2)15-13(14-8)20-12-4-3-10(7-17)6-11(12)16(18)19/h3-7H,1-2H3
InChIKeyQCGRXIXHGGPRHT-UHFFFAOYSA-N
MW289.32 g/mol
LogP2.97
Rot. Bonds4

About 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde

4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde (PubChem CID 894093) has the molecular formula C13H11N3O3S and a molecular weight of 289.32 g/mol. Its IUPAC name is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde
PubChem CID894093
Molecular FormulaC13H11N3O3S
Molecular Weight289.32 g/mol
Exact Mass289.05
IUPAC Name4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde
SMILESCc1cc(C)nc(Sc2ccc(C=O)cc2[N+](=O)[O-])n1
InChIInChI=1S/C13H11N3O3S/c1-8-5-9(2)15-13(14-8)20-12-4-3-10(7-17)6-11(12)16(18)19/h3-7H,1-2H3
InChIKeyQCGRXIXHGGPRHT-UHFFFAOYSA-N
XLogP2.97
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.32
LogP ≤ 52.97
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-{[4-Methyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}-1-(3-nitrophenyl)ethanone
CID 1266660
2-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-(4-nitrophenyl)ethanone
CID 592661
2-[(4-Methyl-6-phenyl-2-pyrimidinyl)thio]-1-(3-nitrophenyl)ethanone
CID 2237362
1-(4-((4,6-Dimethylpyrimidin-2-yl)thio)phenyl)ethanone
CID 21616377
4,6-Dimethyl-2-[2-nitro-4-(trifluoromethyl)phenyl]sulfanylpyrimidine
CID 698233
5-Nitro-2-(pyrimidin-2-ylthio)benzaldehyde
CID 891941
3-Nitro-4-(pyrimidin-2-ylsulfanyl)benzaldehyde
CID 893860
5-Nitro-2-{[4-phenyl-6-(trifluoromethyl)-2-pyrimidinyl]thio}benzaldehyde
CID 1280232
3-Nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylbenzaldehyde
CID 1296183
3-nitro-4-[[4-(trifluoromethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]sulfanyl]benzaldehyde
CID 3582519
2-Benzoyl-3-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]prop-2-enenitrile
CID 3942299
3-Nitro-4-[[4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazolin-2-yl]sulfanyl]benzaldehyde
CID 4354895

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde?
The IUPAC name of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde (CID 894093) is 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde.
What is the SMILES notation for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde?
The canonical SMILES for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde is Cc1cc(C)nc(Sc2ccc(C=O)cc2[N+](=O)[O-])n1.
What is the InChIKey of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde?
The InChIKey is QCGRXIXHGGPRHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O3S/c1-8-5-9(2)15-13(14-8)20-12-4-3-10(7-17)6-11(12)16(18)19/h3-7H,1-2H3.
What are the key properties of 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde?
4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde has a molecular weight of 289.32 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrobenzaldehyde is sourced from PubChem (CID 894093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).