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

C25H31FN4O — CID 58199712

IUPAC4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol
SMILESCCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)cc3)ncc2F)c1
InChIInChI=1S/C25H31FN4O/c1-2-30(15-5-14-27)18-20-7-3-8-21(16-20)25-23(26)17-28-24(29-25)9-4-6-19-10-12-22(31)13-11-19/h3,7-8,10-13,16-17,31H,2,4-6,9,14-15,18,27H2,1H3
InChIKeyAZHHYXTXYOOLKZ-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.33
Rot. Bonds11

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

4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol (PubChem CID 58199712) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol.

Molecular Properties

Compound Name4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol
PubChem CID58199712
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol
SMILESCCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)cc3)ncc2F)c1
InChIInChI=1S/C25H31FN4O/c1-2-30(15-5-14-27)18-20-7-3-8-21(16-20)25-23(26)17-28-24(29-25)9-4-6-19-10-12-22(31)13-11-19/h3,7-8,10-13,16-17,31H,2,4-6,9,14-15,18,27H2,1H3
InChIKeyAZHHYXTXYOOLKZ-UHFFFAOYSA-N
XLogP4.33
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.33
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]phenol?
The IUPAC name of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol (CID 58199712) is 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol.
What is the SMILES notation for 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol?
The canonical SMILES for 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol is CCN(CCCN)Cc1cccc(-c2nc(CCCc3ccc(O)cc3)ncc2F)c1.
What is the InChIKey of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol?
The InChIKey is AZHHYXTXYOOLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-2-30(15-5-14-27)18-20-7-3-8-21(16-20)25-23(26)17-28-24(29-25)9-4-6-19-10-12-22(31)13-11-19/h3,7-8,10-13,16-17,31H,2,4-6,9,14-15,18,27H2,1H3.
What are the key properties of 4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol?
4-[3-[4-[3-[[3-aminopropyl(ethyl)amino]methyl]phenyl]-5-fluoropyrimidin-2-yl]propyl]phenol has a molecular weight of 422.55 g/mol, XLogP of 4.33, 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]phenol is sourced from PubChem (CID 58199712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).