4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde

C16H21N5O2 — CID 887081

IUPAC4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde
SMILESCCNc1nc(NC(C)(C)C)nc(Oc2ccc(C=O)cc2)n1
InChIInChI=1S/C16H21N5O2/c1-5-17-13-18-14(21-16(2,3)4)20-15(19-13)23-12-8-6-11(10-22)7-9-12/h6-10H,5H2,1-4H3,(H2,17,18,19,20,21)
InChIKeyJJCKTUNZHGXVKO-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.12
Rot. Bonds6

About 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde

4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde (PubChem CID 887081) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde
PubChem CID887081
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde
SMILESCCNc1nc(NC(C)(C)C)nc(Oc2ccc(C=O)cc2)n1
InChIInChI=1S/C16H21N5O2/c1-5-17-13-18-14(21-16(2,3)4)20-15(19-13)23-12-8-6-11(10-22)7-9-12/h6-10H,5H2,1-4H3,(H2,17,18,19,20,21)
InChIKeyJJCKTUNZHGXVKO-UHFFFAOYSA-N
XLogP3.12
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde with MolForge

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Related Compounds

4-(4-Ethylamino-6-methylsulfanyl-[1,3,5]triazin-2-yloxy)-benzoic acid methyl ester
CID 646307
Methyl 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 742830
Methyl 4-{[4-amino-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 969719
Methyl 4-{[4,6-bis(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 742833
Methyl 4-{[4-(ethylamino)-6-methoxy-1,3,5-triazin-2-yl]oxy}benzoate
CID 805286
Ethyl 4-{[4-methoxy-6-(methylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 646098
4-(4-Dimethylamino-6-isopropylamino-[1,3,5]triazin-2-yloxy)-benzoic acid methyl ester
CID 647596
Ethyl 4-[[4,6-bis(dimethylamino)-1,3,5-triazin-2-yl]oxy]benzoate
CID 713447
Methyl 4-{[4-(dimethylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 752334
Methyl 4-{[4-(isopropylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy}benzoate
CID 753419
4-[[4-(Ethylamino)-6-(methylthio)-1,3,5-triazin-2-yl]oxy]benzoic acid ethyl ester
CID 797071
Ethyl 4-{[4-(tert-butylamino)-6-(dimethylamino)-1,3,5-triazin-2-yl]oxy}benzoate
CID 3236720

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The IUPAC name of 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde (CID 887081) is 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde.
What is the SMILES notation for 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The canonical SMILES for 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde is CCNc1nc(NC(C)(C)C)nc(Oc2ccc(C=O)cc2)n1.
What is the InChIKey of 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The InChIKey is JJCKTUNZHGXVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-5-17-13-18-14(21-16(2,3)4)20-15(19-13)23-12-8-6-11(10-22)7-9-12/h6-10H,5H2,1-4H3,(H2,17,18,19,20,21).
What are the key properties of 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde has a molecular weight of 315.38 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(tert-butylamino)-6-(ethylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde is sourced from PubChem (CID 887081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).