3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde

C25H21ClN4O2 — CID 58175839

IUPAC3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde
SMILESCOc1cccc(Cc2nc(Cc3cccc(C=O)c3)nc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C25H21ClN4O2/c1-32-22-10-3-6-18(12-22)14-24-28-23(13-17-5-2-7-19(11-17)16-31)29-25(30-24)27-21-9-4-8-20(26)15-21/h2-12,15-16H,13-14H2,1H3,(H,27,28,29,30)
InChIKeyZCJOMOKXLMYSQN-UHFFFAOYSA-N
MW444.92 g/mol
LogP5.27
Rot. Bonds8

About 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde

3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde (PubChem CID 58175839) has the molecular formula C25H21ClN4O2 and a molecular weight of 444.92 g/mol. Its IUPAC name is 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde.

Molecular Properties

Compound Name3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde
PubChem CID58175839
Molecular FormulaC25H21ClN4O2
Molecular Weight444.92 g/mol
Exact Mass444.14
IUPAC Name3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde
SMILESCOc1cccc(Cc2nc(Cc3cccc(C=O)c3)nc(Nc3cccc(Cl)c3)n2)c1
InChIInChI=1S/C25H21ClN4O2/c1-32-22-10-3-6-18(12-22)14-24-28-23(13-17-5-2-7-19(11-17)16-31)29-25(30-24)27-21-9-4-8-20(26)15-21/h2-12,15-16H,13-14H2,1H3,(H,27,28,29,30)
InChIKeyZCJOMOKXLMYSQN-UHFFFAOYSA-N
XLogP5.27
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.92
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[3-[[4-(3-Chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol
CID 58090689
[3-[[4-(2-Chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]phenyl]methanol
CID 58090691
3-[[4-[(3-Methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
CID 58175834
3-[[4-(4-Methoxyanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde
CID 58175836
3-[[4-[(3-Methoxyphenyl)methyl]-6-(4-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
CID 58175838
4-[[4-[(4-Methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
CID 58175840
3-[[4-[(3-Methoxyphenyl)methyl]-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
CID 58175842
3-[[4-(2-Chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde
CID 58175846
3-[[4-(3-Chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde
CID 59762735
[3-[[4-(3-Chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]phenyl]methanol
CID 71095113
2-N-(3-chlorophenyl)-6-[[5-(3-methoxyphenyl)-1,2,4-oxadiazol-3-yl]methyl]-1,3,5-triazine-2,4-diamine
CID 123487544

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde?
The IUPAC name of 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde (CID 58175839) is 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde.
What is the SMILES notation for 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde?
The canonical SMILES for 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde is COc1cccc(Cc2nc(Cc3cccc(C=O)c3)nc(Nc3cccc(Cl)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde?
The InChIKey is ZCJOMOKXLMYSQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2/c1-32-22-10-3-6-18(12-22)14-24-28-23(13-17-5-2-7-19(11-17)16-31)29-25(30-24)27-21-9-4-8-20(26)15-21/h2-12,15-16H,13-14H2,1H3,(H,27,28,29,30).
What are the key properties of 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde?
3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde has a molecular weight of 444.92 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloroanilino)-6-[(3-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde is sourced from PubChem (CID 58175839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).