2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile

C24H24BrN3O — CID 90836826

IUPAC2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(=O)c(Br)c(CC)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C24H24BrN3O/c1-3-5-10-22-27-24(29)23(25)21(4-2)28(22)16-17-11-13-18(14-12-17)20-9-7-6-8-19(20)15-26/h6-9,11-14H,3-5,10,16H2,1-2H3
InChIKeyKHUBYPGOKGGNSN-UHFFFAOYSA-N
MW450.38 g/mol
LogP5.50
Rot. Bonds7

About 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile

2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile (PubChem CID 90836826) has the molecular formula C24H24BrN3O and a molecular weight of 450.38 g/mol. Its IUPAC name is 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
PubChem CID90836826
Molecular FormulaC24H24BrN3O
Molecular Weight450.38 g/mol
Exact Mass449.11
IUPAC Name2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
SMILESCCCCc1nc(=O)c(Br)c(CC)n1Cc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C24H24BrN3O/c1-3-5-10-22-27-24(29)23(25)21(4-2)28(22)16-17-11-13-18(14-12-17)20-9-7-6-8-19(20)15-26/h6-9,11-14H,3-5,10,16H2,1-2H3
InChIKeyKHUBYPGOKGGNSN-UHFFFAOYSA-N
XLogP5.50
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.38
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile with MolForge

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

Launch Full Analysis

Related Compounds

2-[4-[(5-bromo-2-butyl-4-ethyl-6-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 57460095
2-[4-[(2-butyl-4-oxo-5,6,7,8-tetrahydroquinazolin-3-yl)methyl]phenyl]benzonitrile
CID 67940303
2-[4-[[2-butyl-3-[[4-(2-cyanophenyl)phenyl]methyl]-4-oxoimidazo[4,5-c]pyridin-5-yl]methyl]phenyl]benzonitrile
CID 10348085
2-[4-[(2-butyl-4-oxo-5H-imidazo[4,5-c]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 10385241
2-[4-[(2-butyl-6-oxo-4-phenylmethoxypyrimidin-1-yl)methyl]phenyl]benzonitrile
CID 67940236
2-[4-[(2-ethyl-4-oxoquinazolin-1-yl)methyl]phenyl]benzonitrile
CID 19087819
2-[4-[[2-butyl-5-(cyanomethyl)-4-oxoimidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzonitrile
CID 19349852
2-[4-[(2-butyl-6-methylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzonitrile
CID 67943935
2-[4-[[2-butyl-7-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzonitrile
CID 19792172
2-[4-[(2-butyl-6-nitrobenzimidazol-1-yl)methyl]phenyl]benzonitrile
CID 10476679
2-[4-[(3-butyl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)methyl]phenyl]benzonitrile
CID 10066359
2-[4-[(5-butyl-3-phenyl-1,2,4-triazol-1-yl)methyl]phenyl]benzonitrile
CID 22627059

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile (CID 90836826) is 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile is CCCCc1nc(=O)c(Br)c(CC)n1Cc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile?
The InChIKey is KHUBYPGOKGGNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrN3O/c1-3-5-10-22-27-24(29)23(25)21(4-2)28(22)16-17-11-13-18(14-12-17)20-9-7-6-8-19(20)15-26/h6-9,11-14H,3-5,10,16H2,1-2H3.
What are the key properties of 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile?
2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile has a molecular weight of 450.38 g/mol, XLogP of 5.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-bromo-2-butyl-6-ethyl-4-oxopyrimidin-1-yl)methyl]phenyl]benzonitrile is sourced from PubChem (CID 90836826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).