4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde

C16H21N5O2 — CID 802810

IUPAC4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde
SMILESCC(C)Nc1nc(NC(C)C)nc(Oc2ccc(C=O)cc2)n1
InChIInChI=1S/C16H21N5O2/c1-10(2)17-14-19-15(18-11(3)4)21-16(20-14)23-13-7-5-12(9-22)6-8-13/h5-11H,1-4H3,(H2,17,18,19,20,21)
InChIKeyJKASHSXZJAMPHG-UHFFFAOYSA-N
MW315.38 g/mol
LogP3.12
Rot. Bonds7

About 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde

4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde (PubChem CID 802810) has the molecular formula C16H21N5O2 and a molecular weight of 315.38 g/mol. Its IUPAC name is 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde
PubChem CID802810
Molecular FormulaC16H21N5O2
Molecular Weight315.38 g/mol
Exact Mass315.17
IUPAC Name4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde
SMILESCC(C)Nc1nc(NC(C)C)nc(Oc2ccc(C=O)cc2)n1
InChIInChI=1S/C16H21N5O2/c1-10(2)17-14-19-15(18-11(3)4)21-16(20-14)23-13-7-5-12(9-22)6-8-13/h5-11H,1-4H3,(H2,17,18,19,20,21)
InChIKeyJKASHSXZJAMPHG-UHFFFAOYSA-N
XLogP3.12
TPSA89.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The IUPAC name of 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde (CID 802810) is 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde.
What is the SMILES notation for 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The canonical SMILES for 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde is CC(C)Nc1nc(NC(C)C)nc(Oc2ccc(C=O)cc2)n1.
What is the InChIKey of 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
The InChIKey is JKASHSXZJAMPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2/c1-10(2)17-14-19-15(18-11(3)4)21-16(20-14)23-13-7-5-12(9-22)6-8-13/h5-11H,1-4H3,(H2,17,18,19,20,21).
What are the key properties of 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde?
4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde has a molecular weight of 315.38 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4,6-bis(propan-2-ylamino)-1,3,5-triazin-2-yl]oxy]benzaldehyde is sourced from PubChem (CID 802810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).