N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine

C24H21BrIN3O — CID 174962993

IUPACN-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine
SMILESBrc1ncc(OCc2ccccc2)cn1.Ic1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C13H12IN.C11H9BrN2O/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;12-11-13-6-10(7-14-11)15-8-9-4-2-1-3-5-9/h1-9,15H,10H2;1-7H,8H2
InChIKeySGKBEEOZNVGOQF-UHFFFAOYSA-N
MW574.26 g/mol
LogP6.72
Rot. Bonds6

About N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine

N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine (PubChem CID 174962993) has the molecular formula C24H21BrIN3O and a molecular weight of 574.26 g/mol. Its IUPAC name is N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine.

Molecular Properties

Compound NameN-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine
PubChem CID174962993
Molecular FormulaC24H21BrIN3O
Molecular Weight574.26 g/mol
Exact Mass572.99
IUPAC NameN-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine
SMILESBrc1ncc(OCc2ccccc2)cn1.Ic1ccc(NCc2ccccc2)cc1
InChIInChI=1S/C13H12IN.C11H9BrN2O/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;12-11-13-6-10(7-14-11)15-8-9-4-2-1-3-5-9/h1-9,15H,10H2;1-7H,8H2
InChIKeySGKBEEOZNVGOQF-UHFFFAOYSA-N
XLogP6.72
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.26
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine 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-iodo-5-phenylmethoxypyrimidine
CID 153056979
N-[[4-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117217
N-benzyl-3-phenylmethoxyaniline
CID 54801332
N-ethyl-5-phenylmethoxypyrimidin-2-amine
CID 130337236
N-[[4-(2-methoxyethoxy)phenyl]methyl]-4-phenylmethoxyaniline
CID 54799476
4-phenoxy-N-[(3-phenylmethoxyphenyl)methyl]aniline
CID 126128104
N-[[3-[(4-bromophenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117695
N-[[4-(2-methoxyethyl)phenyl]methyl]-4-phenylmethoxyaniline
CID 118960656
N-[(3-phenylmethoxyphenyl)methyl]pyridin-4-amine
CID 141029302
N-[(4-cyclohexylphenyl)methyl]-4-phenylmethoxyaniline
CID 90023157
N-[[4-[(4-methylphenyl)methoxy]phenyl]methyl]-4-phenoxyaniline
CID 126117506
N-[(1-benzylpyrazol-4-yl)methyl]-4-iodoaniline
CID 43503117

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine?
The IUPAC name of N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine (CID 174962993) is N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine.
What is the SMILES notation for N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine?
The canonical SMILES for N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine is Brc1ncc(OCc2ccccc2)cn1.Ic1ccc(NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine?
The InChIKey is SGKBEEOZNVGOQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12IN.C11H9BrN2O/c14-12-6-8-13(9-7-12)15-10-11-4-2-1-3-5-11;12-11-13-6-10(7-14-11)15-8-9-4-2-1-3-5-9/h1-9,15H,10H2;1-7H,8H2.
What are the key properties of N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine?
N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine has a molecular weight of 574.26 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-iodoaniline;2-bromo-5-phenylmethoxypyrimidine is sourced from PubChem (CID 174962993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).