4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine

C40H26N8 — CID 86084083

IUPAC4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-c4cccnc4)n3)cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)n3)n2)cc1
InChIInChI=1S/C40H26N8/c1-2-8-27(9-3-1)40-47-38(36-20-32(28-10-4-14-41-23-28)18-34(45-36)30-12-6-16-43-25-30)22-39(48-40)37-21-33(29-11-5-15-42-24-29)19-35(46-37)31-13-7-17-44-26-31/h1-26H
InChIKeyIUBBHGHKAOUNEX-UHFFFAOYSA-N
MW618.70 g/mol
LogP8.52
Rot. Bonds7

About 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine

4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine (PubChem CID 86084083) has the molecular formula C40H26N8 and a molecular weight of 618.70 g/mol. Its IUPAC name is 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine.

Molecular Properties

Compound Name4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine
PubChem CID86084083
Molecular FormulaC40H26N8
Molecular Weight618.70 g/mol
Exact Mass618.23
IUPAC Name4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine
SMILESc1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-c4cccnc4)n3)cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)n3)n2)cc1
InChIInChI=1S/C40H26N8/c1-2-8-27(9-3-1)40-47-38(36-20-32(28-10-4-14-41-23-28)18-34(45-36)30-12-6-16-43-25-30)22-39(48-40)37-21-33(29-11-5-15-42-24-29)19-35(46-37)31-13-7-17-44-26-31/h1-26H
InChIKeyIUBBHGHKAOUNEX-UHFFFAOYSA-N
XLogP8.52
TPSA103.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2,4,6-Tris(2'-pyridyl)-1,3,5-triazine
CID 77258
Cyclohexyl-(4-(1-piperazin-1-yl(2,6)naphthyridin-3-yl)pyridin-2-yl)amine
CID 25020250
Pik-iii
CID 67983123
2-(6-methylpyridin-2-yl)-N-(pyridin-4-yl)quinazolin-4-amine
CID 10267580
Tt-301
CID 54576073
N-[(5-methylpyrimidin-2-yl)methyl]-6-phenyl-2-(pyridin-3-yl)pyrimidin-4-amine
CID 3296768
2-(4-Methylpiperazin-1-yl)-4-phenylpyrimidine
CID 10332554
3-Phenyl-4-(Pyridin-4-Yl)-6-[4-(Pyrimidin-2-Yl)piperazin-1-Yl]pyridazine
CID 24743826
JNJ525 TFA salt
CID 124222736
5-{4-[3-(2-Methylpyrimidin-5-yl)phenyl]piperazin-1-yl}pyrimidine-2,4-diamine
CID 130301107
US11420970, Example 198
CID 156073186
CXCR4 antagonist 6
CID 138501464

Frequently Asked Questions

What is the IUPAC name of 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine?
The IUPAC name of 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine (CID 86084083) is 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine.
What is the SMILES notation for 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine?
The canonical SMILES for 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine is c1ccc(-c2nc(-c3cc(-c4cccnc4)cc(-c4cccnc4)n3)cc(-c3cc(-c4cccnc4)cc(-c4cccnc4)n3)n2)cc1.
What is the InChIKey of 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine?
The InChIKey is IUBBHGHKAOUNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N8/c1-2-8-27(9-3-1)40-47-38(36-20-32(28-10-4-14-41-23-28)18-34(45-36)30-12-6-16-43-25-30)22-39(48-40)37-21-33(29-11-5-15-42-24-29)19-35(46-37)31-13-7-17-44-26-31/h1-26H.
What are the key properties of 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine?
4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine has a molecular weight of 618.70 g/mol, XLogP of 8.52, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(4,6-dipyridin-3-yl-2-pyridinyl)-2-phenylpyrimidine is sourced from PubChem (CID 86084083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).