1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine

C30H22N4O2S — CID 126123220

IUPAC1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc(Sc3nc(-c4ccccc4)cc(-c4ccccc4)n3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H22N4O2S/c1-21-12-15-25(16-13-21)31-20-22-14-17-29(28(18-22)34(35)36)37-30-32-26(23-8-4-2-5-9-23)19-27(33-30)24-10-6-3-7-11-24/h2-20H,1H3/b31-20+
InChIKeyMPPHSOJPZGLGON-AJBULDERSA-N
MW502.60 g/mol
LogP7.93
Rot. Bonds7

About 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine

1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine (PubChem CID 126123220) has the molecular formula C30H22N4O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine.

Molecular Properties

Compound Name1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
PubChem CID126123220
Molecular FormulaC30H22N4O2S
Molecular Weight502.60 g/mol
Exact Mass502.15
IUPAC Name1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine
SMILESCc1ccc(/N=C/c2ccc(Sc3nc(-c4ccccc4)cc(-c4ccccc4)n3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C30H22N4O2S/c1-21-12-15-25(16-13-21)31-20-22-14-17-29(28(18-22)34(35)36)37-30-32-26(23-8-4-2-5-9-23)19-27(33-30)24-10-6-3-7-11-24/h2-20H,1H3/b31-20+
InChIKeyMPPHSOJPZGLGON-AJBULDERSA-N
XLogP7.93
TPSA81.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.60
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

N-(3-bromophenyl)-1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methanimine
CID 126117687
1-(4-chloro-3-nitrophenyl)-N-(4-phenylphenyl)methanimine
CID 21240098
[4-[(4-methylphenyl)iminomethyl]-2-nitrophenyl] benzoate
CID 1244187
2-(4-methyl-6-phenylpyrimidin-2-yl)sulfanyl-5-nitrobenzaldehyde
CID 126391265
1-[(E)-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-3-phenylurea
CID 39378537
methyl 4-[[4-(2-acetamidophenyl)sulfanyl-3-nitrophenyl]methylideneamino]benzoate
CID 126127007
1-[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 73362660
2-[(3-nitro-4-pyrimidin-2-ylsulfanylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126116042
[(Z)-[3-nitro-4-[(5-phenyl-1H-1,2,4-triazol-3-yl)sulfanyl]phenyl]methylideneamino]thiourea
CID 126198756
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
1-(4-chloro-3-nitrophenyl)-N-[4-(5-methyl-1,3-benzothiazol-2-yl)phenyl]methanimine
CID 3622175
2-(4-chlorophenoxy)-N-[(E)-[3-nitro-4-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylphenyl]methylideneamino]acetamide
CID 126126404

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine?
The IUPAC name of 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine (CID 126123220) is 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine.
What is the SMILES notation for 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine?
The canonical SMILES for 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine is Cc1ccc(/N=C/c2ccc(Sc3nc(-c4ccccc4)cc(-c4ccccc4)n3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine?
The InChIKey is MPPHSOJPZGLGON-AJBULDERSA-N. The full InChI is InChI=1S/C30H22N4O2S/c1-21-12-15-25(16-13-21)31-20-22-14-17-29(28(18-22)34(35)36)37-30-32-26(23-8-4-2-5-9-23)19-27(33-30)24-10-6-3-7-11-24/h2-20H,1H3/b31-20+.
What are the key properties of 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine?
1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine has a molecular weight of 502.60 g/mol, XLogP of 7.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4,6-diphenylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]-N-(4-methylphenyl)methanimine is sourced from PubChem (CID 126123220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).