4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine

C13H13BrCl2N4 — CID 107794802

IUPAC4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(C)c(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C13H13BrCl2N4/c1-3-17-13-18-6-7(2)12(20-13)19-9-5-4-8(14)10(15)11(9)16/h4-6H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyZILWFBBREYRYFI-UHFFFAOYSA-N
MW376.09 g/mol
LogP5.03
Rot. Bonds4

About 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine

4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine (PubChem CID 107794802) has the molecular formula C13H13BrCl2N4 and a molecular weight of 376.09 g/mol. Its IUPAC name is 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
PubChem CID107794802
Molecular FormulaC13H13BrCl2N4
Molecular Weight376.09 g/mol
Exact Mass373.97
IUPAC Name4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
SMILESCCNc1ncc(C)c(Nc2ccc(Br)c(Cl)c2Cl)n1
InChIInChI=1S/C13H13BrCl2N4/c1-3-17-13-18-6-7(2)12(20-13)19-9-5-4-8(14)10(15)11(9)16/h4-6H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyZILWFBBREYRYFI-UHFFFAOYSA-N
XLogP5.03
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.09
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

4-N-(4-bromo-2,3-dichlorophenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 107794871
4-N-(2-chlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80760295
4-N-(2-bromo-5-methoxyphenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80847879
4-N-(2,4-dimethylphenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80760884
2-N-ethyl-5-methyl-4-N-(2,4,5-trichlorophenyl)pyrimidine-2,4-diamine
CID 80759795
5-bromo-4-N-(4-bromo-2,3-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 107794856
4-N-(4-bromo-3-fluorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80843555
4-N-(2,5-dimethylphenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine
CID 80763434
5-bromo-2-N-ethyl-4-N-(2-methylphenyl)pyrimidine-2,4-diamine
CID 80754775
2-N-ethyl-5-methyl-4-N-naphthalen-1-ylpyrimidine-2,4-diamine
CID 66792053
4-N-(2-bromo-5-chloro-4-methylphenyl)-5-chloro-2-N-ethylpyrimidine-2,4-diamine
CID 104725527
5-bromo-4-N-(2-chlorophenyl)-2-N-ethylpyrimidine-2,4-diamine
CID 80760864

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine (CID 107794802) is 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine is CCNc1ncc(C)c(Nc2ccc(Br)c(Cl)c2Cl)n1.
What is the InChIKey of 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine?
The InChIKey is ZILWFBBREYRYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrCl2N4/c1-3-17-13-18-6-7(2)12(20-13)19-9-5-4-8(14)10(15)11(9)16/h4-6H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine?
4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine has a molecular weight of 376.09 g/mol, XLogP of 5.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-2,3-dichlorophenyl)-2-N-ethyl-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 107794802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).