4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol

C25H30F2N4O — CID 58199874

IUPAC4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol
SMILESCCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(F)c3)ncc2F)c1
InChIInChI=1S/C25H30F2N4O/c1-2-31(13-5-12-28)17-19-7-3-8-20(14-19)25-22(27)16-29-24(30-25)9-4-6-18-10-11-23(32)21(26)15-18/h3,7-8,10-11,14-16,32H,2,4-6,9,12-13,17,28H2,1H3
InChIKeyDZWXJRJKBAOVOI-UHFFFAOYSA-N
MW440.54 g/mol
LogP4.47
Rot. Bonds11

About 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol

4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol (PubChem CID 58199874) has the molecular formula C25H30F2N4O and a molecular weight of 440.54 g/mol. Its IUPAC name is 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol
PubChem CID58199874
Molecular FormulaC25H30F2N4O
Molecular Weight440.54 g/mol
Exact Mass440.24
IUPAC Name4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol
SMILESCCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(F)c3)ncc2F)c1
InChIInChI=1S/C25H30F2N4O/c1-2-31(13-5-12-28)17-19-7-3-8-20(14-19)25-22(27)16-29-24(30-25)9-4-6-18-10-11-23(32)21(26)15-18/h3,7-8,10-11,14-16,32H,2,4-6,9,12-13,17,28H2,1H3
InChIKeyDZWXJRJKBAOVOI-UHFFFAOYSA-N
XLogP4.47
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol?
The IUPAC name of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol (CID 58199874) is 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol.
What is the SMILES notation for 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol?
The canonical SMILES for 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol is CCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)c(F)c3)ncc2F)c1.
What is the InChIKey of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol?
The InChIKey is DZWXJRJKBAOVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N4O/c1-2-31(13-5-12-28)17-19-7-3-8-20(14-19)25-22(27)16-29-24(30-25)9-4-6-18-10-11-23(32)21(26)15-18/h3,7-8,10-11,14-16,32H,2,4-6,9,12-13,17,28H2,1H3.
What are the key properties of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol?
4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol has a molecular weight of 440.54 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]-2-fluorophenol is sourced from PubChem (CID 58199874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).