5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine

C13H14BrClN4 — CID 80794844

IUPAC5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14BrClN4/c1-16-13-18-8-11(14)12(19-13)17-7-6-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H2,16,17,18,19)
InChIKeySGNORXFXMMGBSX-UHFFFAOYSA-N
MW341.64 g/mol
LogP3.59
Rot. Bonds5

About 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine

5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine (PubChem CID 80794844) has the molecular formula C13H14BrClN4 and a molecular weight of 341.64 g/mol. Its IUPAC name is 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
PubChem CID80794844
Molecular FormulaC13H14BrClN4
Molecular Weight341.64 g/mol
Exact Mass340.01
IUPAC Name5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
SMILESCNc1ncc(Br)c(NCCc2ccc(Cl)cc2)n1
InChIInChI=1S/C13H14BrClN4/c1-16-13-18-8-11(14)12(19-13)17-7-6-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H2,16,17,18,19)
InChIKeySGNORXFXMMGBSX-UHFFFAOYSA-N
XLogP3.59
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.64
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-4-N-[(4-chlorophenyl)methyl]-2-N-methylpyrimidine-2,4-diamine
CID 80766330
4-N-[2-(4-chlorophenyl)ethyl]-5-fluoro-2-N-methylpyrimidine-2,4-diamine
CID 80794050
5-bromo-4-N-[2-(2,4-dichlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 80786471
5-bromo-4-N-(4-chlorophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80761431
4-[2-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797848
2-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]ethanol
CID 80766138
5-bromo-4-N-[2-(2-methoxyphenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine
CID 106262690
3-[[5-bromo-2-(methylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80771885
5-bromo-2-N-methyl-4-N-(4-propylphenyl)pyrimidine-2,4-diamine
CID 80780077
4-[2-[(5-bromo-2-chloropyrimidin-4-yl)amino]ethyl]phenol
CID 79076702
5-bromo-2-N-methyl-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyrimidine-2,4-diamine
CID 114185566
5-bromo-4-N-decyl-2-N-methylpyrimidine-2,4-diamine
CID 80854822

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine (CID 80794844) is 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine is CNc1ncc(Br)c(NCCc2ccc(Cl)cc2)n1.
What is the InChIKey of 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine?
The InChIKey is SGNORXFXMMGBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrClN4/c1-16-13-18-8-11(14)12(19-13)17-7-6-9-2-4-10(15)5-3-9/h2-5,8H,6-7H2,1H3,(H2,16,17,18,19).
What are the key properties of 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine has a molecular weight of 341.64 g/mol, XLogP of 3.59, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[2-(4-chlorophenyl)ethyl]-2-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80794844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).