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

C16H15BrClN3O — CID 50941641

IUPAC2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCC(C)(C)c1nc(Cl)n(Cc2ccccc2C#N)c(=O)c1Br
InChIInChI=1S/C16H15BrClN3O/c1-16(2,3)13-12(17)14(22)21(15(18)20-13)9-11-7-5-4-6-10(11)8-19/h4-7H,9H2,1-3H3
InChIKeyAYWLPVIXUZBXPJ-UHFFFAOYSA-N
MW380.67 g/mol
LogP3.88
Rot. Bonds2

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

2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile (PubChem CID 50941641) has the molecular formula C16H15BrClN3O and a molecular weight of 380.67 g/mol. Its IUPAC name is 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
PubChem CID50941641
Molecular FormulaC16H15BrClN3O
Molecular Weight380.67 g/mol
Exact Mass379.01
IUPAC Name2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile
SMILESCC(C)(C)c1nc(Cl)n(Cc2ccccc2C#N)c(=O)c1Br
InChIInChI=1S/C16H15BrClN3O/c1-16(2,3)13-12(17)14(22)21(15(18)20-13)9-11-7-5-4-6-10(11)8-19/h4-7H,9H2,1-3H3
InChIKeyAYWLPVIXUZBXPJ-UHFFFAOYSA-N
XLogP3.88
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.67
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]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-[(2-chloro-4,5-dimethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 11414643
2-[(2-chloro-5-ethyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 11242782
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
CID 67586386
2-[(5-bromo-2-chloro-4-oxopyrimidin-1-yl)methyl]benzonitrile
CID 50941741
2-[(5-bromo-2-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309231
2-[(5-bromo-4-methyl-6-oxopyrimidin-1-yl)methyl]benzonitrile
CID 66309611
2-[(4,6-dimethyl-2-oxopyrimidin-1-yl)methyl]benzonitrile
CID 24696417
2-[[3-[(2-cyanophenyl)methyl]-2-oxo-4,5-di(propan-2-yl)imidazol-1-yl]methyl]benzonitrile
CID 67587182
2-[[2-(3-aminopiperidin-1-yl)-5-bromo-4-methyl-6-oxopyrimidin-1-yl]methyl]benzonitrile
CID 68623834
2-[[2-(4-tert-butylphenyl)benzimidazol-1-yl]methyl]benzonitrile
CID 84571433
2-[(3-bromo-2-oxo-1-pyridinyl)methyl]benzonitrile
CID 82147056
2-[(4-chloro-1-methyl-6-oxopyrimidin-5-yl)methyl]benzonitrile
CID 11550663

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The IUPAC name of 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile (CID 50941641) is 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile is CC(C)(C)c1nc(Cl)n(Cc2ccccc2C#N)c(=O)c1Br.
What is the InChIKey of 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
The InChIKey is AYWLPVIXUZBXPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrClN3O/c1-16(2,3)13-12(17)14(22)21(15(18)20-13)9-11-7-5-4-6-10(11)8-19/h4-7H,9H2,1-3H3.
What are the key properties of 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile?
2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile has a molecular weight of 380.67 g/mol, XLogP of 3.88, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-4-tert-butyl-2-chloro-6-oxopyrimidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 50941641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).