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

C17H15N5O2 — CID 172552372

IUPAC4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde
SMILESCc1cc(Nc2nc(N)nc(-c3ccc(C=O)cc3)n2)ccc1O
InChIInChI=1S/C17H15N5O2/c1-10-8-13(6-7-14(10)24)19-17-21-15(20-16(18)22-17)12-4-2-11(9-23)3-5-12/h2-9,24H,1H3,(H3,18,19,20,21,22)
InChIKeyVBFKOQFPMXJCOG-UHFFFAOYSA-N
MW321.34 g/mol
LogP2.69
Rot. Bonds4

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

4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde (PubChem CID 172552372) has the molecular formula C17H15N5O2 and a molecular weight of 321.34 g/mol. Its IUPAC name is 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde.

Molecular Properties

Compound Name4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde
PubChem CID172552372
Molecular FormulaC17H15N5O2
Molecular Weight321.34 g/mol
Exact Mass321.12
IUPAC Name4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde
SMILESCc1cc(Nc2nc(N)nc(-c3ccc(C=O)cc3)n2)ccc1O
InChIInChI=1S/C17H15N5O2/c1-10-8-13(6-7-14(10)24)19-17-21-15(20-16(18)22-17)12-4-2-11(9-23)3-5-12/h2-9,24H,1H3,(H3,18,19,20,21,22)
InChIKeyVBFKOQFPMXJCOG-UHFFFAOYSA-N
XLogP2.69
TPSA114.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde?
The IUPAC name of 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde (CID 172552372) is 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde.
What is the SMILES notation for 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde?
The canonical SMILES for 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde is Cc1cc(Nc2nc(N)nc(-c3ccc(C=O)cc3)n2)ccc1O.
What is the InChIKey of 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde?
The InChIKey is VBFKOQFPMXJCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O2/c1-10-8-13(6-7-14(10)24)19-17-21-15(20-16(18)22-17)12-4-2-11(9-23)3-5-12/h2-9,24H,1H3,(H3,18,19,20,21,22).
What are the key properties of 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde?
4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde has a molecular weight of 321.34 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-amino-6-(4-hydroxy-3-methylanilino)-1,3,5-triazin-2-yl]benzaldehyde is sourced from PubChem (CID 172552372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).