5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine

C20H26F2N4 — CID 95562692

IUPAC5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(CN2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)cn1
InChIInChI=1S/C20H26F2N4/c1-2-23-20-24-11-17(12-25-20)14-26-9-3-4-16(13-26)6-5-15-7-8-18(21)19(22)10-15/h7-8,10-12,16H,2-6,9,13-14H2,1H3,(H,23,24,25)/t16-/m0/s1
InChIKeyPLXDONNNGXECHV-INIZCTEOSA-N
MW360.45 g/mol
LogP4.03
Rot. Bonds7

About 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine

5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine (PubChem CID 95562692) has the molecular formula C20H26F2N4 and a molecular weight of 360.45 g/mol. Its IUPAC name is 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine.

Molecular Properties

Compound Name5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
PubChem CID95562692
Molecular FormulaC20H26F2N4
Molecular Weight360.45 g/mol
Exact Mass360.21
IUPAC Name5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine
SMILESCCNc1ncc(CN2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)cn1
InChIInChI=1S/C20H26F2N4/c1-2-23-20-24-11-17(12-25-20)14-26-9-3-4-16(13-26)6-5-15-7-8-18(21)19(22)10-15/h7-8,10-12,16H,2-6,9,13-14H2,1H3,(H,23,24,25)/t16-/m0/s1
InChIKeyPLXDONNNGXECHV-INIZCTEOSA-N
XLogP4.03
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-5-[[(3R)-3-[2-(2-fluorophenyl)ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95455929
N-ethyl-5-[[(3R)-3-[2-[2-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidin-2-amine
CID 95553794
5-[[(3R)-3-[2-(2,6-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-propan-2-ylpyrimidin-2-amine
CID 95556773
2-[1-[(3,4-difluorophenyl)methyl]piperidin-3-yl]ethanamine;hydrochloride
CID 120728410
4-[1-[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-methylpropan-2-yl]morpholine
CID 95415448
2-[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-N-propan-2-ylacetamide
CID 95727386
N-ethyl-5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]pyrimidin-2-amine
CID 56901818
[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-[2-(propan-2-ylamino)pyrimidin-5-yl]methanone
CID 95553493
2-[[(3S)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-3,5-dimethyl-1H-pyridin-4-one
CID 95716602
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-2-methyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
CID 98277430
2-propan-2-yl-5-[[(3R)-3-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-1-yl]methyl]pyrimidine
CID 95476526
1-[3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]-2-(methylamino)ethanone
CID 56870699

Frequently Asked Questions

What is the IUPAC name of 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The IUPAC name of 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine (CID 95562692) is 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine.
What is the SMILES notation for 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The canonical SMILES for 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine is CCNc1ncc(CN2CCC[C@@H](CCc3ccc(F)c(F)c3)C2)cn1.
What is the InChIKey of 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine?
The InChIKey is PLXDONNNGXECHV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H26F2N4/c1-2-23-20-24-11-17(12-25-20)14-26-9-3-4-16(13-26)6-5-15-7-8-18(21)19(22)10-15/h7-8,10-12,16H,2-6,9,13-14H2,1H3,(H,23,24,25)/t16-/m0/s1.
What are the key properties of 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine?
5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine has a molecular weight of 360.45 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(3R)-3-[2-(3,4-difluorophenyl)ethyl]piperidin-1-yl]methyl]-N-ethylpyrimidin-2-amine is sourced from PubChem (CID 95562692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).