4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine

C12H12BrClN4 — CID 80759455

IUPAC4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C12H12BrClN4/c1-7-5-8(13)3-4-10(7)17-11-9(14)6-16-12(15-2)18-11/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyZLTKKXBNHZTNJL-UHFFFAOYSA-N
MW327.61 g/mol
LogP3.99
Rot. Bonds3

About 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine

4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80759455) has the molecular formula C12H12BrClN4 and a molecular weight of 327.61 g/mol. Its IUPAC name is 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
PubChem CID80759455
Molecular FormulaC12H12BrClN4
Molecular Weight327.61 g/mol
Exact Mass325.99
IUPAC Name4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Cl)c(Nc2ccc(Br)cc2C)n1
InChIInChI=1S/C12H12BrClN4/c1-7-5-8(13)3-4-10(7)17-11-9(14)6-16-12(15-2)18-11/h3-6H,1-2H3,(H2,15,16,17,18)
InChIKeyZLTKKXBNHZTNJL-UHFFFAOYSA-N
XLogP3.99
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.61
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-(2-bromophenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine
CID 80760837
5-bromo-4-N-(5-bromo-2-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80789337
4-N-(5-bromo-2-methylphenyl)-5-chloro-2-N-propylpyrimidine-2,4-diamine
CID 80788732
5-chloro-N-(2,4-dibromophenyl)-2-hydrazinylpyrimidin-4-amine
CID 80896859
5-chloro-4-N-(2-fluoro-5-methylphenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80755789
5-chloro-2-N-methyl-4-N-(3-methylphenyl)pyrimidine-2,4-diamine
CID 80755325
5-bromo-4-N-(2,4-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80759983
5-chloro-2-hydrazinyl-N-(4-methoxy-2-methylphenyl)pyrimidin-4-amine
CID 80918932
5-bromo-4-N-(4-bromo-2,3-dichlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 107794856
4-N-(4-chloro-2-fluorophenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80800229
4-N-(4-methoxy-2-methylphenyl)-2-N,5-dimethylpyrimidine-2,4-diamine
CID 80824828
5-chloro-4-N-(5-chloroquinolin-8-yl)-2-N-methylpyrimidine-2,4-diamine
CID 116785816

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine (CID 80759455) is 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Cl)c(Nc2ccc(Br)cc2C)n1.
What is the InChIKey of 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is ZLTKKXBNHZTNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClN4/c1-7-5-8(13)3-4-10(7)17-11-9(14)6-16-12(15-2)18-11/h3-6H,1-2H3,(H2,15,16,17,18).
What are the key properties of 4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine?
4-N-(4-bromo-2-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 327.61 g/mol, XLogP of 3.99, 3 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-methylphenyl)-5-chloro-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80759455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).