5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline

C25H20N4 — CID 139516694

IUPAC5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline
SMILESCc1nc(C)c(C)c(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2)n1
InChIInChI=1S/C25H20N4/c1-15-16(2)28-17(3)29-23(15)19-10-8-18(9-11-19)22-14-20-6-4-12-26-24(20)25-21(22)7-5-13-27-25/h4-14H,1-3H3
InChIKeyXOPZEYNDLDATJQ-UHFFFAOYSA-N
MW376.46 g/mol
LogP5.83
Rot. Bonds2

About 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline

5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline (PubChem CID 139516694) has the molecular formula C25H20N4 and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline
PubChem CID139516694
Molecular FormulaC25H20N4
Molecular Weight376.46 g/mol
Exact Mass376.17
IUPAC Name5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline
SMILESCc1nc(C)c(C)c(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2)n1
InChIInChI=1S/C25H20N4/c1-15-16(2)28-17(3)29-23(15)19-10-8-18(9-11-19)22-14-20-6-4-12-26-24(20)25-21(22)7-5-13-27-25/h4-14H,1-3H3
InChIKeyXOPZEYNDLDATJQ-UHFFFAOYSA-N
XLogP5.83
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.46
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline (CID 139516694) is 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline is Cc1nc(C)c(C)c(-c2ccc(-c3cc4cccnc4c4ncccc34)cc2)n1.
What is the InChIKey of 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline?
The InChIKey is XOPZEYNDLDATJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N4/c1-15-16(2)28-17(3)29-23(15)19-10-8-18(9-11-19)22-14-20-6-4-12-26-24(20)25-21(22)7-5-13-27-25/h4-14H,1-3H3.
What are the key properties of 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline?
5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline has a molecular weight of 376.46 g/mol, XLogP of 5.83, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,5,6-trimethylpyrimidin-4-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 139516694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).