4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine

C37H26N6 — CID 58556437

IUPAC4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine
SMILESCc1nc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)cc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)n1
InChIInChI=1S/C37H26N6/c1-25-42-36(34-16-30(26-6-2-10-38-21-26)14-31(17-34)27-7-3-11-39-22-27)20-37(43-25)35-18-32(28-8-4-12-40-23-28)15-33(19-35)29-9-5-13-41-24-29/h2-24H,1H3
InChIKeyXIVCFIYEIZBYMX-UHFFFAOYSA-N
MW554.66 g/mol
LogP8.37
Rot. Bonds6

About 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine

4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine (PubChem CID 58556437) has the molecular formula C37H26N6 and a molecular weight of 554.66 g/mol. Its IUPAC name is 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine.

Molecular Properties

Compound Name4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine
PubChem CID58556437
Molecular FormulaC37H26N6
Molecular Weight554.66 g/mol
Exact Mass554.22
IUPAC Name4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine
SMILESCc1nc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)cc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)n1
InChIInChI=1S/C37H26N6/c1-25-42-36(34-16-30(26-6-2-10-38-21-26)14-31(17-34)27-7-3-11-39-22-27)20-37(43-25)35-18-32(28-8-4-12-40-23-28)15-33(19-35)29-9-5-13-41-24-29/h2-24H,1H3
InChIKeyXIVCFIYEIZBYMX-UHFFFAOYSA-N
XLogP8.37
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.66
LogP ≤ 58.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine?
The IUPAC name of 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine (CID 58556437) is 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine.
What is the SMILES notation for 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine?
The canonical SMILES for 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine is Cc1nc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)cc(-c2cc(-c3cccnc3)cc(-c3cccnc3)c2)n1.
What is the InChIKey of 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine?
The InChIKey is XIVCFIYEIZBYMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N6/c1-25-42-36(34-16-30(26-6-2-10-38-21-26)14-31(17-34)27-7-3-11-39-22-27)20-37(43-25)35-18-32(28-8-4-12-40-23-28)15-33(19-35)29-9-5-13-41-24-29/h2-24H,1H3.
What are the key properties of 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine?
4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine has a molecular weight of 554.66 g/mol, XLogP of 8.37, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3,5-dipyridin-3-ylphenyl)-2-methylpyrimidine is sourced from PubChem (CID 58556437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).