4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile

C23H14BrN3 — CID 44542251

IUPAC4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H14BrN3/c24-20-12-10-18(11-13-20)22-14-21(17-8-6-16(15-25)7-9-17)26-23(27-22)19-4-2-1-3-5-19/h1-14H
InChIKeyXRAKIPDRVOFFRN-UHFFFAOYSA-N
MW412.29 g/mol
LogP6.11
Rot. Bonds3

About 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile

4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 44542251) has the molecular formula C23H14BrN3 and a molecular weight of 412.29 g/mol. Its IUPAC name is 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
PubChem CID44542251
Molecular FormulaC23H14BrN3
Molecular Weight412.29 g/mol
Exact Mass411.04
IUPAC Name4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1
InChIInChI=1S/C23H14BrN3/c24-20-12-10-18(11-13-20)22-14-21(17-8-6-16(15-25)7-9-17)26-23(27-22)19-4-2-1-3-5-19/h1-14H
InChIKeyXRAKIPDRVOFFRN-UHFFFAOYSA-N
XLogP6.11
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[4-(4-bromophenyl)-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 156551370
2-(4-bromophenyl)-4,6-diphenyl-1,3,5-triazine;4-(4-bromophenyl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 154929027
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-[2-(4-cyanophenyl)-4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]benzonitrile
CID 170032601
4-(4-bromophenyl)-6-(4-phenylphenyl)-2-pyridin-4-ylpyrimidine
CID 158306088
2-(4-bromophenyl)-4,6-bis(3-phenylphenyl)pyrimidine
CID 130452666
4-[3-[6-phenyl-2-(4-phenylphenyl)pyrimidin-4-yl]quinoxalin-2-yl]benzonitrile
CID 152941236
4-[4-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376420
4-[4-[4-[2,6-bis(4-phenylphenyl)pyrimidin-4-yl]phenyl]fluoranthen-3-yl]benzonitrile
CID 165376116
4-[2-[5-[4-(4-cyanophenyl)-6-phenylpyrimidin-2-yl]naphthalen-1-yl]-6-phenylpyrimidin-4-yl]benzonitrile
CID 122448003
4-[3-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-2-yl]naphthalen-1-yl]benzonitrile
CID 146653715

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile (CID 44542251) is 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile is N#Cc1ccc(-c2cc(-c3ccc(Br)cc3)nc(-c3ccccc3)n2)cc1.
What is the InChIKey of 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is XRAKIPDRVOFFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14BrN3/c24-20-12-10-18(11-13-20)22-14-21(17-8-6-16(15-25)7-9-17)26-23(27-22)19-4-2-1-3-5-19/h1-14H.
What are the key properties of 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile?
4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 412.29 g/mol, XLogP of 6.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-bromophenyl)-2-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 44542251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).