2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine

C22H16BrClN2 — CID 144734477

IUPAC2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
SMILESClc1cc(Br)cc(-c2nc(C3=CCCC=C3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H16BrClN2/c23-18-11-17(12-19(24)13-18)22-25-20(15-7-3-1-4-8-15)14-21(26-22)16-9-5-2-6-10-16/h1,3-5,7-14H,2,6H2
InChIKeyJFSMGZRBAWSBKK-UHFFFAOYSA-N
MW423.74 g/mol
LogP6.96
Rot. Bonds3

About 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine

2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine (PubChem CID 144734477) has the molecular formula C22H16BrClN2 and a molecular weight of 423.74 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine.

Molecular Properties

Compound Name2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
PubChem CID144734477
Molecular FormulaC22H16BrClN2
Molecular Weight423.74 g/mol
Exact Mass422.02
IUPAC Name2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine
SMILESClc1cc(Br)cc(-c2nc(C3=CCCC=C3)cc(-c3ccccc3)n2)c1
InChIInChI=1S/C22H16BrClN2/c23-18-11-17(12-19(24)13-18)22-25-20(15-7-3-1-4-8-15)14-21(26-22)16-9-5-2-6-10-16/h1,3-5,7-14H,2,6H2
InChIKeyJFSMGZRBAWSBKK-UHFFFAOYSA-N
XLogP6.96
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.74
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-amine
CID 144834752
2-(3-bromophenyl)-4-cyclohexa-1,5-dien-1-ylquinazoline
CID 134432211
2-(3-cyclohexa-1,5-dien-1-ylphenyl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 144909896
8-[4-(4-cyclohexa-1,5-dien-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-7-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoline
CID 142621932
4-(3-bromo-5-phenylphenyl)-2,6-diphenylpyrimidine
CID 58943669
2-cyclohexa-1,5-dien-1-yl-4-(4-phenylphenyl)-6-[4-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]pentan-3-yl]phenyl]pyrimidine
CID 146384972
9-[4-[6-(4-cyclohexa-1,5-dien-1-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]carbazole
CID 145283567
4-(3-cyclohexa-1,5-dien-1-yl-5-phenylphenyl)-6-(3,5-diphenylphenyl)-2-pyridin-3-ylpyrimidine
CID 145280952
4-[6-[6-(9-cyclohexa-1,5-dien-1-yl-2,7-diphenylpyrido[3,2-h]quinazolin-4-yl)-2-pyridinyl]-2-pyridinyl]-2,7,9-triphenylpyrido[3,2-h]quinazoline
CID 91164569
9-[4-(6-cyclohexa-1,5-dien-1-yl-2-phenylpyrimidin-4-yl)-2,6-diphenylphenyl]-3,6-diphenylcarbazole
CID 177276905
9-[4-carbazol-9-yl-2-(4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole
CID 155071269
4-cyclohexa-1,5-dien-1-yl-2-[4-(4-methylphenyl)phenyl]-6-phenylpyrimidine;2-methyl-3-(3-methylnaphthalen-2-yl)dibenzo-p-dioxin
CID 145442109

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine?
The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine (CID 144734477) is 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine.
What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine?
The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine is Clc1cc(Br)cc(-c2nc(C3=CCCC=C3)cc(-c3ccccc3)n2)c1.
What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine?
The InChIKey is JFSMGZRBAWSBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16BrClN2/c23-18-11-17(12-19(24)13-18)22-25-20(15-7-3-1-4-8-15)14-21(26-22)16-9-5-2-6-10-16/h1,3-5,7-14H,2,6H2.
What are the key properties of 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine?
2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine has a molecular weight of 423.74 g/mol, XLogP of 6.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-chlorophenyl)-4-cyclohexa-1,5-dien-1-yl-6-phenylpyrimidine is sourced from PubChem (CID 144734477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).