5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine

C12H12BrFN4 — CID 80794231

IUPAC5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1ccc(F)cc1)c1nc(N)ncc1Br
InChIInChI=1S/C12H12BrFN4/c1-18(7-8-2-4-9(14)5-3-8)11-10(13)6-16-12(15)17-11/h2-6H,7H2,1H3,(H2,15,16,17)
InChIKeyHAAVEYOZAVUHTI-UHFFFAOYSA-N
MW311.16 g/mol
LogP2.60
Rot. Bonds3

About 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine

5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine (PubChem CID 80794231) has the molecular formula C12H12BrFN4 and a molecular weight of 311.16 g/mol. Its IUPAC name is 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
PubChem CID80794231
Molecular FormulaC12H12BrFN4
Molecular Weight311.16 g/mol
Exact Mass310.02
IUPAC Name5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
SMILESCN(Cc1ccc(F)cc1)c1nc(N)ncc1Br
InChIInChI=1S/C12H12BrFN4/c1-18(7-8-2-4-9(14)5-3-8)11-10(13)6-16-12(15)17-11/h2-6H,7H2,1H3,(H2,15,16,17)
InChIKeyHAAVEYOZAVUHTI-UHFFFAOYSA-N
XLogP2.60
TPSA55.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.16
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-N-[(4-fluorophenyl)methyl]-4-N,5-dimethylpyrimidine-2,4-diamine
CID 80794458
5-bromo-N-[(4-fluorophenyl)methyl]-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80898833
5-bromo-4-N-[(3-chlorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 80794744
3-bromo-N-[(4-fluorophenyl)methyl]-N-methylpyridin-2-amine
CID 61373552
5-bromo-4-N-[(5-chlorothiophen-2-yl)methyl]-4-N-methylpyrimidine-2,4-diamine
CID 80799071
N-[(4-aminophenyl)methyl]-5-bromo-N-methylpyrimidin-4-amine
CID 66319954
5-(aminomethyl)-N-[(4-fluorophenyl)methyl]-N-methylpyrimidin-2-amine
CID 113388103
3-fluoro-N-[(4-fluorophenyl)methyl]-N-methylpyridin-2-amine
CID 171702410
4-N-[(4-fluorophenyl)methyl]-4-N-methyl-1H-pyrazole-4,5-diamine
CID 82236296
2-bromo-5-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
CID 115557025
5-bromo-N-[(4-ethylphenyl)methyl]-N-methylpyrimidin-4-amine
CID 66339754
N-[(4-aminophenyl)methyl]-5-bromo-4-methoxy-N-methylpyrimidin-2-amine
CID 106998375

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine (CID 80794231) is 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine is CN(Cc1ccc(F)cc1)c1nc(N)ncc1Br.
What is the InChIKey of 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is HAAVEYOZAVUHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFN4/c1-18(7-8-2-4-9(14)5-3-8)11-10(13)6-16-12(15)17-11/h2-6H,7H2,1H3,(H2,15,16,17).
What are the key properties of 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine?
5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 311.16 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-[(4-fluorophenyl)methyl]-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 80794231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).