4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine

C37H22F4N6 — CID 126608683

IUPAC4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine
SMILESCc1nc(-c2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)cc(-c2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)n1
InChIInChI=1S/C37H22F4N6/c1-21-46-32(30-12-26(22-2-6-42-34(38)16-22)10-27(13-30)23-3-7-43-35(39)17-23)20-33(47-21)31-14-28(24-4-8-44-36(40)18-24)11-29(15-31)25-5-9-45-37(41)19-25/h2-20H,1H3
InChIKeyACQKVFFYABYVCH-UHFFFAOYSA-N
MW626.62 g/mol
LogP8.92
Rot. Bonds6

About 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine

4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine (PubChem CID 126608683) has the molecular formula C37H22F4N6 and a molecular weight of 626.62 g/mol. Its IUPAC name is 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine
PubChem CID126608683
Molecular FormulaC37H22F4N6
Molecular Weight626.62 g/mol
Exact Mass626.18
IUPAC Name4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine
SMILESCc1nc(-c2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)cc(-c2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)n1
InChIInChI=1S/C37H22F4N6/c1-21-46-32(30-12-26(22-2-6-42-34(38)16-22)10-27(13-30)23-3-7-43-35(39)17-23)20-33(47-21)31-14-28(24-4-8-44-36(40)18-24)11-29(15-31)25-5-9-45-37(41)19-25/h2-20H,1H3
InChIKeyACQKVFFYABYVCH-UHFFFAOYSA-N
XLogP8.92
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.62
LogP ≤ 58.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine?
The IUPAC name of 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine (CID 126608683) is 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine.
What is the SMILES notation for 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine?
The canonical SMILES for 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine is Cc1nc(-c2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)cc(-c2cc(-c3ccnc(F)c3)cc(-c3ccnc(F)c3)c2)n1.
What is the InChIKey of 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine?
The InChIKey is ACQKVFFYABYVCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F4N6/c1-21-46-32(30-12-26(22-2-6-42-34(38)16-22)10-27(13-30)23-3-7-43-35(39)17-23)20-33(47-21)31-14-28(24-4-8-44-36(40)18-24)11-29(15-31)25-5-9-45-37(41)19-25/h2-20H,1H3.
What are the key properties of 4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine?
4,6-bis[3,5-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine has a molecular weight of 626.62 g/mol, XLogP of 8.92, 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-bis(2-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine is sourced from PubChem (CID 126608683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).