2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine

C34H38N8 — CID 58280768

IUPAC2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine
SMILESCCCCCCc1ncc(-c2nc(-c3ccc(-c4ccccc4)nc3)nc(-c3cnc(CCCCCC)nc3)n2)cn1
InChIInChI=1S/C34H38N8/c1-3-5-7-12-16-30-36-21-27(22-37-30)33-40-32(26-18-19-29(35-20-26)25-14-10-9-11-15-25)41-34(42-33)28-23-38-31(39-24-28)17-13-8-6-4-2/h9-11,14-15,18-24H,3-8,12-13,16-17H2,1-2H3
InChIKeyKAGVPWMZTBLAEY-UHFFFAOYSA-N
MW558.73 g/mol
LogP7.76
Rot. Bonds14

About 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine

2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine (PubChem CID 58280768) has the molecular formula C34H38N8 and a molecular weight of 558.73 g/mol. Its IUPAC name is 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine.

Molecular Properties

Compound Name2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine
PubChem CID58280768
Molecular FormulaC34H38N8
Molecular Weight558.73 g/mol
Exact Mass558.32
IUPAC Name2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine
SMILESCCCCCCc1ncc(-c2nc(-c3ccc(-c4ccccc4)nc3)nc(-c3cnc(CCCCCC)nc3)n2)cn1
InChIInChI=1S/C34H38N8/c1-3-5-7-12-16-30-36-21-27(22-37-30)33-40-32(26-18-19-29(35-20-26)25-14-10-9-11-15-25)41-34(42-33)28-23-38-31(39-24-28)17-13-8-6-4-2/h9-11,14-15,18-24H,3-8,12-13,16-17H2,1-2H3
InChIKeyKAGVPWMZTBLAEY-UHFFFAOYSA-N
XLogP7.76
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.73
LogP ≤ 57.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine?
The IUPAC name of 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine (CID 58280768) is 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine.
What is the SMILES notation for 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine?
The canonical SMILES for 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine is CCCCCCc1ncc(-c2nc(-c3ccc(-c4ccccc4)nc3)nc(-c3cnc(CCCCCC)nc3)n2)cn1.
What is the InChIKey of 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine?
The InChIKey is KAGVPWMZTBLAEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N8/c1-3-5-7-12-16-30-36-21-27(22-37-30)33-40-32(26-18-19-29(35-20-26)25-14-10-9-11-15-25)41-34(42-33)28-23-38-31(39-24-28)17-13-8-6-4-2/h9-11,14-15,18-24H,3-8,12-13,16-17H2,1-2H3.
What are the key properties of 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine?
2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine has a molecular weight of 558.73 g/mol, XLogP of 7.76, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-bis(2-hexylpyrimidin-5-yl)-6-(6-phenyl-3-pyridinyl)-1,3,5-triazine is sourced from PubChem (CID 58280768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).