N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine

C25H28F2N4 — CID 58199804

IUPACN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1
InChIInChI=1S/C25H28F2N4/c1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18/h3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3
InChIKeyJRUXQUZOJHFXHV-UHFFFAOYSA-N
MW422.52 g/mol
LogP4.39
Rot. Bonds9

About N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine

N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine (PubChem CID 58199804) has the molecular formula C25H28F2N4 and a molecular weight of 422.52 g/mol. Its IUPAC name is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine.

Molecular Properties

Compound NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
PubChem CID58199804
Molecular FormulaC25H28F2N4
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC NameN-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine
SMILESCCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1
InChIInChI=1S/C25H28F2N4/c1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18/h3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3
InChIKeyJRUXQUZOJHFXHV-UHFFFAOYSA-N
XLogP4.39
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199550
N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-[[(3S)-piperidin-3-yl]methyl]ethanamine
CID 58199734
4-[3-[4-[3-[[ethyl-[1-(pyridin-4-ylmethyl)piperidin-4-yl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]-2-fluorophenol
CID 58199803
2-cyclopentyl-N-ethyl-N-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]ethanamine
CID 58199647
N-(2-cyclopentylethyl)-N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]methanesulfonamide
CID 58199863
4-[3-[4-[3-[[cyclopentylmethyl(ethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;3-[3-[4-[3-[[ethyl-[[(3S)-piperidin-3-yl]methyl]amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 160902421
4-[3-[4-[3-[[(2S,5S)-2,5-dimethylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol;4-[3-[4-[2-fluoro-5-[[(2S)-2-methylpiperazin-1-yl]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 162260226
1-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-1,4-diazepane
CID 58199912
3-[3-[4-[3-[[ethyl(2-piperazin-1-ylethyl)amino]methyl]phenyl]pyrimidin-2-yl]propyl]phenol
CID 58199726
4-[2-[[4-[3-[[ethyl(pyrrolidin-3-yl)amino]methyl]phenyl]pyrimidin-2-yl]amino]ethyl]phenol
CID 58603578
2-[[3-[2-[3-(3-fluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-2,5-diazabicyclo[2.2.1]heptane
CID 58199868
N-[2-(3,5-difluorophenyl)ethyl]-4-[3-[[ethyl(piperidin-3-ylmethyl)amino]methyl]phenyl]pyrimidin-2-amine
CID 76835885

Frequently Asked Questions

What is the IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine?
The IUPAC name of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine (CID 58199804) is N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine.
What is the SMILES notation for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine?
The canonical SMILES for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine is CCN(Cc1cccc(-c2ccnc(CCCc3cc(F)cc(F)c3)n2)c1)C1CNC1.
What is the InChIKey of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine?
The InChIKey is JRUXQUZOJHFXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N4/c1-2-31(23-15-28-16-23)17-19-6-3-7-20(11-19)24-9-10-29-25(30-24)8-4-5-18-12-21(26)14-22(27)13-18/h3,6-7,9-14,23,28H,2,4-5,8,15-17H2,1H3.
What are the key properties of N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine?
N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine has a molecular weight of 422.52 g/mol, XLogP of 4.39, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[2-[3-(3,5-difluorophenyl)propyl]pyrimidin-4-yl]phenyl]methyl]-N-ethylazetidin-3-amine is sourced from PubChem (CID 58199804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).