3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol

C13H13ClFN3O — CID 22640046

IUPAC3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol
SMILESCc1nc(C)c(Cl)c(NCc2cc(O)ccc2F)n1
InChIInChI=1S/C13H13ClFN3O/c1-7-12(14)13(18-8(2)17-7)16-6-9-5-10(19)3-4-11(9)15/h3-5,19H,6H2,1-2H3,(H,16,17,18)
InChIKeyJJMCEMUUZQQKAU-UHFFFAOYSA-N
MW281.72 g/mol
LogP3.20
Rot. Bonds3

About 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol

3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol (PubChem CID 22640046) has the molecular formula C13H13ClFN3O and a molecular weight of 281.72 g/mol. Its IUPAC name is 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol.

Molecular Properties

Compound Name3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol
PubChem CID22640046
Molecular FormulaC13H13ClFN3O
Molecular Weight281.72 g/mol
Exact Mass281.07
IUPAC Name3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol
SMILESCc1nc(C)c(Cl)c(NCc2cc(O)ccc2F)n1
InChIInChI=1S/C13H13ClFN3O/c1-7-12(14)13(18-8(2)17-7)16-6-9-5-10(19)3-4-11(9)15/h3-5,19H,6H2,1-2H3,(H,16,17,18)
InChIKeyJJMCEMUUZQQKAU-UHFFFAOYSA-N
XLogP3.20
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.72
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol?
The IUPAC name of 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol (CID 22640046) is 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol.
What is the SMILES notation for 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol?
The canonical SMILES for 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol is Cc1nc(C)c(Cl)c(NCc2cc(O)ccc2F)n1.
What is the InChIKey of 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol?
The InChIKey is JJMCEMUUZQQKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFN3O/c1-7-12(14)13(18-8(2)17-7)16-6-9-5-10(19)3-4-11(9)15/h3-5,19H,6H2,1-2H3,(H,16,17,18).
What are the key properties of 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol?
3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol has a molecular weight of 281.72 g/mol, XLogP of 3.20, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-chloro-2,6-dimethylpyrimidin-4-yl)amino]methyl]-4-fluorophenol is sourced from PubChem (CID 22640046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).