2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane

C25H26BrFN2 — CID 5049447

IUPAC2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H26BrFN2/c1-19-6-8-20(9-7-19)17-28-14-3-15-29(18-21-10-12-24(27)13-11-21)25(28)22-4-2-5-23(26)16-22/h2,4-13,16,25H,3,14-15,17-18H2,1H3
InChIKeyUPUAZJODSHNQHF-UHFFFAOYSA-N
MW453.40 g/mol
LogP6.30
Rot. Bonds5

About 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane

2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane (PubChem CID 5049447) has the molecular formula C25H26BrFN2 and a molecular weight of 453.40 g/mol. Its IUPAC name is 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane.

Molecular Properties

Compound Name2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
PubChem CID5049447
Molecular FormulaC25H26BrFN2
Molecular Weight453.40 g/mol
Exact Mass452.13
IUPAC Name2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane
SMILESCc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2cccc(Br)c2)cc1
InChIInChI=1S/C25H26BrFN2/c1-19-6-8-20(9-7-19)17-28-14-3-15-29(18-21-10-12-24(27)13-11-21)25(28)22-4-2-5-23(26)16-22/h2,4-13,16,25H,3,14-15,17-18H2,1H3
InChIKeyUPUAZJODSHNQHF-UHFFFAOYSA-N
XLogP6.30
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.40
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The IUPAC name of 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane (CID 5049447) is 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane.
What is the SMILES notation for 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The canonical SMILES for 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane is Cc1ccc(CN2CCCN(Cc3ccc(F)cc3)C2c2cccc(Br)c2)cc1.
What is the InChIKey of 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
The InChIKey is UPUAZJODSHNQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrFN2/c1-19-6-8-20(9-7-19)17-28-14-3-15-29(18-21-10-12-24(27)13-11-21)25(28)22-4-2-5-23(26)16-22/h2,4-13,16,25H,3,14-15,17-18H2,1H3.
What are the key properties of 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane?
2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane has a molecular weight of 453.40 g/mol, XLogP of 6.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-1-[(4-fluorophenyl)methyl]-3-[(4-methylphenyl)methyl]-1,3-diazinane is sourced from PubChem (CID 5049447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).