5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide

C17H20BrClN4O — CID 169041139

IUPAC5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide
SMILESCc1ccc(C[C@H](CCl)/N=C(\NO)c2nc(C)ncc2Br)c(C)c1
InChIInChI=1S/C17H20BrClN4O/c1-10-4-5-13(11(2)6-10)7-14(8-19)22-17(23-24)16-15(18)9-20-12(3)21-16/h4-6,9,14,24H,7-8H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyNJLUEAWAYFEIGI-CQSZACIVSA-N
MW411.73 g/mol
LogP3.74
Rot. Bonds5

About 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide

5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide (PubChem CID 169041139) has the molecular formula C17H20BrClN4O and a molecular weight of 411.73 g/mol. Its IUPAC name is 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide.

Molecular Properties

Compound Name5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide
PubChem CID169041139
Molecular FormulaC17H20BrClN4O
Molecular Weight411.73 g/mol
Exact Mass410.05
IUPAC Name5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide
SMILESCc1ccc(C[C@H](CCl)/N=C(\NO)c2nc(C)ncc2Br)c(C)c1
InChIInChI=1S/C17H20BrClN4O/c1-10-4-5-13(11(2)6-10)7-14(8-19)22-17(23-24)16-15(18)9-20-12(3)21-16/h4-6,9,14,24H,7-8H2,1-3H3,(H,22,23)/t14-/m1/s1
InChIKeyNJLUEAWAYFEIGI-CQSZACIVSA-N
XLogP3.74
TPSA70.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.73
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide 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

5-bromo-N'-[1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-2-methylpyrimidine-4-carboximidamide
CID 168863112
N-[(2R)-1-aminooxy-3-(2,4-dimethylphenyl)propan-2-yl]-5-bromo-2-methylsulfanylpyrimidine-4-carboxamide
CID 162376752
(2R)-3-(2,4-dimethylphenyl)-2-methylpropanoic acid
CID 96752041
1-(5-bromo-2-methylpyrimidin-4-yl)ethanone
CID 83886527
2-(2-chloro-4-methylphenyl)-1-(3,5-dimethyl-2-pyridinyl)-N-methylethanamine
CID 106868740
5-bromo-N-[(2,4-dimethylphenyl)methyl]-N,4-dimethylpyridin-2-amine
CID 115147167
2-bromo-N-[(2,4-dimethylphenyl)methyl]-5-methylaniline
CID 82761087
1-(2,4-dimethylphenyl)propan-2-amine
CID 541870
2-(2-bromo-4-fluorophenyl)-1-(2,4-dimethylphenyl)ethanol
CID 65148185
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
3-(2-bromo-4-methylphenyl)-2-methylpropanoic acid
CID 83731619
2-(2-chloro-4-methylphenyl)-1-pyrazin-2-ylethanol
CID 106867263

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide?
The IUPAC name of 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide (CID 169041139) is 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide.
What is the SMILES notation for 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide?
The canonical SMILES for 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide is Cc1ccc(C[C@H](CCl)/N=C(\NO)c2nc(C)ncc2Br)c(C)c1.
What is the InChIKey of 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide?
The InChIKey is NJLUEAWAYFEIGI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20BrClN4O/c1-10-4-5-13(11(2)6-10)7-14(8-19)22-17(23-24)16-15(18)9-20-12(3)21-16/h4-6,9,14,24H,7-8H2,1-3H3,(H,22,23)/t14-/m1/s1.
What are the key properties of 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide?
5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide has a molecular weight of 411.73 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N'-[(2R)-1-chloro-3-(2,4-dimethylphenyl)propan-2-yl]-N-hydroxy-2-methylpyrimidine-4-carboximidamide is sourced from PubChem (CID 169041139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).