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

C37H22F4N6 — CID 126608681

IUPAC4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine
SMILESCc1nc(-c2cc(-c3ccncc3F)cc(-c3ccncc3F)c2)cc(-c2cc(-c3ccncc3F)cc(-c3ccncc3F)c2)n1
InChIInChI=1S/C37H22F4N6/c1-21-46-36(26-12-22(28-2-6-42-17-32(28)38)10-23(13-26)29-3-7-43-18-33(29)39)16-37(47-21)27-14-24(30-4-8-44-19-34(30)40)11-25(15-27)31-5-9-45-20-35(31)41/h2-20H,1H3
InChIKeyZKNJIZRTADBYGB-UHFFFAOYSA-N
MW626.62 g/mol
LogP8.92
Rot. Bonds6

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

4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine (PubChem CID 126608681) has the molecular formula C37H22F4N6 and a molecular weight of 626.62 g/mol. Its IUPAC name is 4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine.

Molecular Properties

Compound Name4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine
PubChem CID126608681
Molecular FormulaC37H22F4N6
Molecular Weight626.62 g/mol
Exact Mass626.18
IUPAC Name4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine
SMILESCc1nc(-c2cc(-c3ccncc3F)cc(-c3ccncc3F)c2)cc(-c2cc(-c3ccncc3F)cc(-c3ccncc3F)c2)n1
InChIInChI=1S/C37H22F4N6/c1-21-46-36(26-12-22(28-2-6-42-17-32(28)38)10-23(13-26)29-3-7-43-18-33(29)39)16-37(47-21)27-14-24(30-4-8-44-19-34(30)40)11-25(15-27)31-5-9-45-20-35(31)41/h2-20H,1H3
InChIKeyZKNJIZRTADBYGB-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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine?
The IUPAC name of 4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine (CID 126608681) is 4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine.
What is the SMILES notation for 4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine?
The canonical SMILES for 4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine is Cc1nc(-c2cc(-c3ccncc3F)cc(-c3ccncc3F)c2)cc(-c2cc(-c3ccncc3F)cc(-c3ccncc3F)c2)n1.
What is the InChIKey of 4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine?
The InChIKey is ZKNJIZRTADBYGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22F4N6/c1-21-46-36(26-12-22(28-2-6-42-17-32(28)38)10-23(13-26)29-3-7-43-18-33(29)39)16-37(47-21)27-14-24(30-4-8-44-19-34(30)40)11-25(15-27)31-5-9-45-20-35(31)41/h2-20H,1H3.
What are the key properties of 4,6-bis[3,5-bis(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine?
4,6-bis[3,5-bis(3-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(3-fluoro-4-pyridinyl)phenyl]-2-methylpyrimidine is sourced from PubChem (CID 126608681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).