5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine

C14H16BrFN4 — CID 80802050

IUPAC5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NC(C)c2cccc(F)c2)n1
InChIInChI=1S/C14H16BrFN4/c1-3-17-14-18-8-12(15)13(20-14)19-9(2)10-5-4-6-11(16)7-10/h4-9H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyGGDXLUVKYLTLTQ-UHFFFAOYSA-N
MW339.21 g/mol
LogP3.98
Rot. Bonds5

About 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine

5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine (PubChem CID 80802050) has the molecular formula C14H16BrFN4 and a molecular weight of 339.21 g/mol. Its IUPAC name is 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
PubChem CID80802050
Molecular FormulaC14H16BrFN4
Molecular Weight339.21 g/mol
Exact Mass338.05
IUPAC Name5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
SMILESCCNc1ncc(Br)c(NC(C)c2cccc(F)c2)n1
InChIInChI=1S/C14H16BrFN4/c1-3-17-14-18-8-12(15)13(20-14)19-9(2)10-5-4-6-11(16)7-10/h4-9H,3H2,1-2H3,(H2,17,18,19,20)
InChIKeyGGDXLUVKYLTLTQ-UHFFFAOYSA-N
XLogP3.98
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.21
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-fluoro-4-N-[1-(3-fluorophenyl)ethyl]-2-N-propylpyrimidine-2,4-diamine
CID 80783798
5-bromo-2-N-ethyl-4-N-(1-pyridin-2-ylethyl)pyrimidine-2,4-diamine
CID 80781022
5-bromo-2-N-ethyl-4-N-(4-methylpentan-2-yl)pyrimidine-2,4-diamine
CID 80782949
2-[[5-bromo-2-(ethylamino)pyrimidin-4-yl]amino]propan-1-ol
CID 80779857
5-bromo-2-N-ethyl-4-N-[1-(5-methyl-1,3-oxazol-2-yl)ethyl]pyrimidine-2,4-diamine
CID 106390355
5-bromo-2-N-ethyl-4-N-(5-fluoro-2-methylphenyl)pyrimidine-2,4-diamine
CID 80762209
2-N-ethyl-5-fluoro-4-N-(1-pyridin-4-ylethyl)pyrimidine-2,4-diamine
CID 80780843
5-bromo-2-N-ethyl-4-N-(2-methyl-1-thiophen-2-ylpropyl)pyrimidine-2,4-diamine
CID 80807669
4-N-[1-(3-chlorophenyl)ethyl]-5-fluoro-2-N-propylpyrimidine-2,4-diamine
CID 80783654
5-fluoro-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 80801900
5-bromo-2-N-ethyl-4-N-(6-methylheptan-2-yl)pyrimidine-2,4-diamine
CID 80801198
5-bromo-4-N-[2-(3,5-difluorophenyl)ethyl]-2-N-ethylpyrimidine-2,4-diamine
CID 80803729

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine (CID 80802050) is 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine is CCNc1ncc(Br)c(NC(C)c2cccc(F)c2)n1.
What is the InChIKey of 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is GGDXLUVKYLTLTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4/c1-3-17-14-18-8-12(15)13(20-14)19-9(2)10-5-4-6-11(16)7-10/h4-9H,3H2,1-2H3,(H2,17,18,19,20).
What are the key properties of 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine?
5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 339.21 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-N-ethyl-4-N-[1-(3-fluorophenyl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 80802050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).