4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine

C12H13BrFN5 — CID 80842205

IUPAC4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
SMILESCCNc1cc(Nc2ccc(Br)c(F)c2)nc(N)n1
InChIInChI=1S/C12H13BrFN5/c1-2-16-10-6-11(19-12(15)18-10)17-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19)
InChIKeyKEFWGCSHKVNTJW-UHFFFAOYSA-N
MW326.17 g/mol
LogP3.14
Rot. Bonds4

About 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine

4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine (PubChem CID 80842205) has the molecular formula C12H13BrFN5 and a molecular weight of 326.17 g/mol. Its IUPAC name is 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
PubChem CID80842205
Molecular FormulaC12H13BrFN5
Molecular Weight326.17 g/mol
Exact Mass325.03
IUPAC Name4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
SMILESCCNc1cc(Nc2ccc(Br)c(F)c2)nc(N)n1
InChIInChI=1S/C12H13BrFN5/c1-2-16-10-6-11(19-12(15)18-10)17-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19)
InChIKeyKEFWGCSHKVNTJW-UHFFFAOYSA-N
XLogP3.14
TPSA75.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.17
LogP ≤ 53.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-N-(4-bromo-3-fluorophenyl)-6-N,2-diethylpyrimidine-4,6-diamine
CID 80941489
2-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrazine-2,6-diamine
CID 80843376
4-N-(3,4-dichlorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80768233
6-N-ethyl-4-N-(2,4,6-trifluorophenyl)pyrimidine-2,4,6-triamine
CID 80855579
6-N-ethyl-4-N-(4-fluoro-3-methylphenyl)-2-methylpyrimidine-4,6-diamine
CID 80825643
4-N-(4-bromo-3-methylphenyl)-6-N-ethyl-2-methylsulfanylpyrimidine-4,6-diamine
CID 80759959
4-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]benzene-1,2-dicarbonitrile
CID 107795039
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
4-N-(4-chloro-2-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80801126
6-N,2-diethyl-4-N-(3-fluoro-4-methylphenyl)pyrimidine-4,6-diamine
CID 80933754
4-N-(2,3-difluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 80797550
4-N-(4-chloro-3-methoxyphenyl)-6-N-ethylpyrimidine-2,4,6-triamine
CID 107623596

Frequently Asked Questions

What is the IUPAC name of 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine (CID 80842205) is 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine is CCNc1cc(Nc2ccc(Br)c(F)c2)nc(N)n1.
What is the InChIKey of 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine?
The InChIKey is KEFWGCSHKVNTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFN5/c1-2-16-10-6-11(19-12(15)18-10)17-7-3-4-8(13)9(14)5-7/h3-6H,2H2,1H3,(H4,15,16,17,18,19).
What are the key properties of 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine?
4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine has a molecular weight of 326.17 g/mol, XLogP of 3.14, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromo-3-fluorophenyl)-6-N-ethylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 80842205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).