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

C23H19ClN6O2 — CID 59762735

IUPAC3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde
SMILESCOc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(C=O)c3)n2)c1
InChIInChI=1S/C23H19ClN6O2/c1-32-20-10-4-9-19(13-20)27-23-29-21(25-17-7-2-5-15(11-17)14-31)28-22(30-23)26-18-8-3-6-16(24)12-18/h2-14H,1H3,(H3,25,26,27,28,29,30)
InChIKeyNKBRVTLTMFNNLZ-UHFFFAOYSA-N
MW446.90 g/mol
LogP5.58
Rot. Bonds8

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

3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde (PubChem CID 59762735) has the molecular formula C23H19ClN6O2 and a molecular weight of 446.90 g/mol. Its IUPAC name is 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde.

Molecular Properties

Compound Name3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde
PubChem CID59762735
Molecular FormulaC23H19ClN6O2
Molecular Weight446.90 g/mol
Exact Mass446.13
IUPAC Name3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde
SMILESCOc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(C=O)c3)n2)c1
InChIInChI=1S/C23H19ClN6O2/c1-32-20-10-4-9-19(13-20)27-23-29-21(25-17-7-2-5-15(11-17)14-31)28-22(30-23)26-18-8-3-6-16(24)12-18/h2-14H,1H3,(H3,25,26,27,28,29,30)
InChIKeyNKBRVTLTMFNNLZ-UHFFFAOYSA-N
XLogP5.58
TPSA101.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.90
LogP ≤ 55.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde?
The IUPAC name of 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde (CID 59762735) is 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde.
What is the SMILES notation for 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde?
The canonical SMILES for 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde is COc1cccc(Nc2nc(Nc3cccc(Cl)c3)nc(Nc3cccc(C=O)c3)n2)c1.
What is the InChIKey of 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde?
The InChIKey is NKBRVTLTMFNNLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN6O2/c1-32-20-10-4-9-19(13-20)27-23-29-21(25-17-7-2-5-15(11-17)14-31)28-22(30-23)26-18-8-3-6-16(24)12-18/h2-14H,1H3,(H3,25,26,27,28,29,30).
What are the key properties of 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde?
3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde has a molecular weight of 446.90 g/mol, XLogP of 5.58, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-chloroanilino)-6-(3-methoxyanilino)-1,3,5-triazin-2-yl]amino]benzaldehyde is sourced from PubChem (CID 59762735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).