2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine

C21H21BrN2 — CID 15564114

IUPAC2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(Br)cc3)cc2)nc1
InChIInChI=1S/C21H21BrN2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h6-15H,2-5H2,1H3
InChIKeyKKGGQOYYNHQNGB-UHFFFAOYSA-N
MW381.32 g/mol
LogP6.31
Rot. Bonds6

About 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine

2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine (PubChem CID 15564114) has the molecular formula C21H21BrN2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine.

Molecular Properties

Compound Name2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine
PubChem CID15564114
Molecular FormulaC21H21BrN2
Molecular Weight381.32 g/mol
Exact Mass380.09
IUPAC Name2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine
SMILESCCCCCc1cnc(-c2ccc(-c3ccc(Br)cc3)cc2)nc1
InChIInChI=1S/C21H21BrN2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h6-15H,2-5H2,1H3
InChIKeyKKGGQOYYNHQNGB-UHFFFAOYSA-N
XLogP6.31
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.32
LogP ≤ 56.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine?
The IUPAC name of 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine (CID 15564114) is 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine.
What is the SMILES notation for 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine?
The canonical SMILES for 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine is CCCCCc1cnc(-c2ccc(-c3ccc(Br)cc3)cc2)nc1.
What is the InChIKey of 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine?
The InChIKey is KKGGQOYYNHQNGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN2/c1-2-3-4-5-16-14-23-21(24-15-16)19-8-6-17(7-9-19)18-10-12-20(22)13-11-18/h6-15H,2-5H2,1H3.
What are the key properties of 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine?
2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine has a molecular weight of 381.32 g/mol, XLogP of 6.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-bromophenyl)phenyl]-5-pentylpyrimidine is sourced from PubChem (CID 15564114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).