3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one

C21H19BrN2O — CID 67015518

IUPAC3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(Br)cc2)c2ncccc2C)ccn1
InChIInChI=1S/C21H19BrN2O/c1-14-4-3-10-24-21(14)19(16-5-7-18(22)8-6-16)13-20(25)17-9-11-23-15(2)12-17/h3-12,19H,13H2,1-2H3
InChIKeyIYOQYYLPVPDMGW-UHFFFAOYSA-N
MW395.30 g/mol
LogP5.26
Rot. Bonds5

About 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one

3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one (PubChem CID 67015518) has the molecular formula C21H19BrN2O and a molecular weight of 395.30 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one
PubChem CID67015518
Molecular FormulaC21H19BrN2O
Molecular Weight395.30 g/mol
Exact Mass394.07
IUPAC Name3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one
SMILESCc1cc(C(=O)CC(c2ccc(Br)cc2)c2ncccc2C)ccn1
InChIInChI=1S/C21H19BrN2O/c1-14-4-3-10-24-21(14)19(16-5-7-18(22)8-6-16)13-20(25)17-9-11-23-15(2)12-17/h3-12,19H,13H2,1-2H3
InChIKeyIYOQYYLPVPDMGW-UHFFFAOYSA-N
XLogP5.26
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.30
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one (CID 67015518) is 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one is Cc1cc(C(=O)CC(c2ccc(Br)cc2)c2ncccc2C)ccn1.
What is the InChIKey of 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one?
The InChIKey is IYOQYYLPVPDMGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O/c1-14-4-3-10-24-21(14)19(16-5-7-18(22)8-6-16)13-20(25)17-9-11-23-15(2)12-17/h3-12,19H,13H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one?
3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one has a molecular weight of 395.30 g/mol, XLogP of 5.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-(2-methyl-4-pyridinyl)-3-(3-methyl-2-pyridinyl)propan-1-one is sourced from PubChem (CID 67015518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).