2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile

C13H11BrFN5 — CID 169398682

IUPAC2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile
SMILESCc1cc(F)c(Br)c(C)c1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H11BrFN5/c1-5-3-8(15)10(14)6(2)9(5)11-7(4-16)12(17)20-13(18)19-11/h3H,1-2H3,(H4,17,18,19,20)
InChIKeyLIEWAMIDKZPKPT-UHFFFAOYSA-N
MW336.17 g/mol
LogP2.70
Rot. Bonds1

About 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile

2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile (PubChem CID 169398682) has the molecular formula C13H11BrFN5 and a molecular weight of 336.17 g/mol. Its IUPAC name is 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile
PubChem CID169398682
Molecular FormulaC13H11BrFN5
Molecular Weight336.17 g/mol
Exact Mass335.02
IUPAC Name2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile
SMILESCc1cc(F)c(Br)c(C)c1-c1nc(N)nc(N)c1C#N
InChIInChI=1S/C13H11BrFN5/c1-5-3-8(15)10(14)6(2)9(5)11-7(4-16)12(17)20-13(18)19-11/h3H,1-2H3,(H4,17,18,19,20)
InChIKeyLIEWAMIDKZPKPT-UHFFFAOYSA-N
XLogP2.70
TPSA101.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.17
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,4-diamino-6-(6-chloro-2,4-difluoro-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169398820
2,4-diamino-6-(2-bromo-3,5-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396365
2,4-diamino-6-(3-bromo-2,4-difluorophenyl)pyrimidine-5-carbonitrile
CID 169397709
2,4-diamino-6-(3,5-dibromophenyl)pyrimidine-5-carbonitrile
CID 169396136
2,4-diamino-6-(4-bromo-2-fluoro-3-methylphenyl)pyrimidine-5-carbonitrile
CID 169398857
2,4-diamino-6-(2,3-difluoro-6-hydroxyphenyl)pyrimidine-5-carbonitrile
CID 169398963
2,4-diamino-6-(4-bromo-2-methylphenyl)pyrimidine-5-carbonitrile
CID 169396212
2,4-diamino-6-(4-bromo-3,5-dimethoxyphenyl)pyrimidine-5-carbonitrile
CID 169396166
2,4-diamino-6-(6-chloro-2,3-difluorophenyl)pyrimidine-5-carbonitrile
CID 169396291
6-amino-3-bromo-4-fluoro-2-methylbenzonitrile
CID 54107179
2,4-diamino-6-(2-ethynyl-6-fluorophenyl)pyrimidine-5-carbonitrile
CID 169398430
2,4-diamino-6-(3-fluoro-4-methylsulfonylphenyl)pyrimidine-5-carbonitrile
CID 169398695

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile?
The IUPAC name of 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile (CID 169398682) is 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile is Cc1cc(F)c(Br)c(C)c1-c1nc(N)nc(N)c1C#N.
What is the InChIKey of 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile?
The InChIKey is LIEWAMIDKZPKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrFN5/c1-5-3-8(15)10(14)6(2)9(5)11-7(4-16)12(17)20-13(18)19-11/h3H,1-2H3,(H4,17,18,19,20).
What are the key properties of 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile?
2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile has a molecular weight of 336.17 g/mol, XLogP of 2.70, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-6-(3-bromo-4-fluoro-2,6-dimethylphenyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 169398682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).