4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine

C13H15BrN4S — CID 80768997

IUPAC4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2ccc(C)cc2Br)nc(SC)n1
InChIInChI=1S/C13H15BrN4S/c1-8-4-5-10(9(14)6-8)16-12-7-11(15-2)17-13(18-12)19-3/h4-7H,1-3H3,(H2,15,16,17,18)
InChIKeyYJWBNTKQROCTNI-UHFFFAOYSA-N
MW339.26 g/mol
LogP4.05
Rot. Bonds4

About 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine

4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine (PubChem CID 80768997) has the molecular formula C13H15BrN4S and a molecular weight of 339.26 g/mol. Its IUPAC name is 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
PubChem CID80768997
Molecular FormulaC13H15BrN4S
Molecular Weight339.26 g/mol
Exact Mass338.02
IUPAC Name4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
SMILESCNc1cc(Nc2ccc(C)cc2Br)nc(SC)n1
InChIInChI=1S/C13H15BrN4S/c1-8-4-5-10(9(14)6-8)16-12-7-11(15-2)17-13(18-12)19-3/h4-7H,1-3H3,(H2,15,16,17,18)
InChIKeyYJWBNTKQROCTNI-UHFFFAOYSA-N
XLogP4.05
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(2-bromo-5-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 82759582
4-N-(2,4-dimethylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80761115
4-N-(2-bromo-4-methylphenyl)-6-N,2-dimethylpyrimidine-4,6-diamine
CID 80768591
4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106770015
4-N-(4-bromo-2-chlorophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80771354
6-N-(2-bromo-4-methylphenyl)-2-N-methylpyridine-2,6-diamine
CID 80767793
4-N-(4-fluoro-2-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80761583
4-N-(2,6-dibromophenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 107604420
N-(2-bromo-4-methylphenyl)-4-methylquinolin-2-amine
CID 11537178
N-(2-fluoro-5-methylphenyl)-6-hydrazinyl-2-methylsulfanylpyrimidin-4-amine
CID 80920038
3-bromo-4-[[2-methyl-6-(methylamino)pyrimidin-4-yl]amino]benzonitrile
CID 107795220
3-bromo-4-[(6-hydrazinyl-2-methylsulfanylpyrimidin-4-yl)amino]benzonitrile
CID 107795536

Frequently Asked Questions

What is the IUPAC name of 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The IUPAC name of 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine (CID 80768997) is 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine is CNc1cc(Nc2ccc(C)cc2Br)nc(SC)n1.
What is the InChIKey of 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
The InChIKey is YJWBNTKQROCTNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4S/c1-8-4-5-10(9(14)6-8)16-12-7-11(15-2)17-13(18-12)19-3/h4-7H,1-3H3,(H2,15,16,17,18).
What are the key properties of 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine?
4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine has a molecular weight of 339.26 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-bromo-4-methylphenyl)-6-N-methyl-2-methylsulfanylpyrimidine-4,6-diamine is sourced from PubChem (CID 80768997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).