N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine

C13H12BrClIN3 — CID 114261134

IUPACN-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1Nc1cc(Br)ccc1I
InChIInChI=1S/C13H12BrClIN3/c1-2-3-9-12(15)17-7-18-13(9)19-11-6-8(14)4-5-10(11)16/h4-7H,2-3H2,1H3,(H,17,18,19)
InChIKeyVQLLPHFSTXUAIG-UHFFFAOYSA-N
MW452.52 g/mol
LogP5.19
Rot. Bonds4

About N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine

N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine (PubChem CID 114261134) has the molecular formula C13H12BrClIN3 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine
PubChem CID114261134
Molecular FormulaC13H12BrClIN3
Molecular Weight452.52 g/mol
Exact Mass450.89
IUPAC NameN-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine
SMILESCCCc1c(Cl)ncnc1Nc1cc(Br)ccc1I
InChIInChI=1S/C13H12BrClIN3/c1-2-3-9-12(15)17-7-18-13(9)19-11-6-8(14)4-5-10(11)16/h4-7H,2-3H2,1H3,(H,17,18,19)
InChIKeyVQLLPHFSTXUAIG-UHFFFAOYSA-N
XLogP5.19
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine 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

6-chloro-N-(2,4-dibromophenyl)-5-propylpyrimidin-4-amine
CID 63727953
6-chloro-N-(2-chloro-4-iodophenyl)-5-propylpyrimidin-4-amine
CID 107607437
4-N-(5-bromo-2-iodophenyl)-5-ethylpyrimidine-4,6-diamine
CID 114261736
4-N-(4-bromo-2-chlorophenyl)-5-propylpyrimidine-4,6-diamine
CID 80772955
6-chloro-N-(2,5-dimethylphenyl)-5-propylpyrimidin-4-amine
CID 63735436
N-(3-bromo-5-methylphenyl)-6-chloro-5-propylpyrimidin-4-amine
CID 107576956
N-[(4-bromophenyl)methyl]-6-chloro-5-propylpyrimidin-4-amine
CID 63736451
6-chloro-N-(2,5-dichloro-4-methylphenyl)-5-propylpyrimidin-4-amine
CID 104727823
N-[(3-bromophenyl)methyl]-6-chloro-5-propylpyrimidin-4-amine
CID 63729624
4-N-(4-bromo-2-fluorophenyl)-6-N-methyl-5-propylpyrimidine-4,6-diamine
CID 80759951
N-(3-bromo-4-fluorophenyl)-6-chloro-5-propylpyrimidin-4-amine
CID 113452357
6-chloro-N-(2-ethoxyphenyl)-5-propylpyrimidin-4-amine
CID 63735094

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine?
The IUPAC name of N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine (CID 114261134) is N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine.
What is the SMILES notation for N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine?
The canonical SMILES for N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine is CCCc1c(Cl)ncnc1Nc1cc(Br)ccc1I.
What is the InChIKey of N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine?
The InChIKey is VQLLPHFSTXUAIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClIN3/c1-2-3-9-12(15)17-7-18-13(9)19-11-6-8(14)4-5-10(11)16/h4-7H,2-3H2,1H3,(H,17,18,19).
What are the key properties of N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine?
N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine has a molecular weight of 452.52 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-bromo-2-iodophenyl)-6-chloro-5-propylpyrimidin-4-amine is sourced from PubChem (CID 114261134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).