5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine

C11H9BrClFN4 — CID 114072824

IUPAC5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2c(F)cccc2Cl)c1Br
InChIInChI=1S/C11H9BrClFN4/c1-15-10-8(12)11(17-5-16-10)18-9-6(13)3-2-4-7(9)14/h2-5H,1H3,(H2,15,16,17,18)
InChIKeyOMLOTFSXNNDZHS-UHFFFAOYSA-N
MW331.58 g/mol
LogP3.82
Rot. Bonds3

About 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine

5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine (PubChem CID 114072824) has the molecular formula C11H9BrClFN4 and a molecular weight of 331.58 g/mol. Its IUPAC name is 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
PubChem CID114072824
Molecular FormulaC11H9BrClFN4
Molecular Weight331.58 g/mol
Exact Mass329.97
IUPAC Name5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine
SMILESCNc1ncnc(Nc2c(F)cccc2Cl)c1Br
InChIInChI=1S/C11H9BrClFN4/c1-15-10-8(12)11(17-5-16-10)18-9-6(13)3-2-4-7(9)14/h2-5H,1H3,(H2,15,16,17,18)
InChIKeyOMLOTFSXNNDZHS-UHFFFAOYSA-N
XLogP3.82
TPSA49.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.58
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The IUPAC name of 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine (CID 114072824) is 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The canonical SMILES for 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine is CNc1ncnc(Nc2c(F)cccc2Cl)c1Br.
What is the InChIKey of 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
The InChIKey is OMLOTFSXNNDZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClFN4/c1-15-10-8(12)11(17-5-16-10)18-9-6(13)3-2-4-7(9)14/h2-5H,1H3,(H2,15,16,17,18).
What are the key properties of 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine?
5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine has a molecular weight of 331.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-N-(2-chloro-6-fluorophenyl)-6-N-methylpyrimidine-4,6-diamine is sourced from PubChem (CID 114072824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).