N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine

C20H26FN3O — CID 46954471

IUPACN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine
SMILESCC(C)c1ncc(CN(Cc2ccc(F)cc2)CC2CCCO2)cn1
InChIInChI=1S/C20H26FN3O/c1-15(2)20-22-10-17(11-23-20)13-24(14-19-4-3-9-25-19)12-16-5-7-18(21)8-6-16/h5-8,10-11,15,19H,3-4,9,12-14H2,1-2H3
InChIKeyJTKGJOLQBMEITO-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.92
Rot. Bonds7

About N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine

N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine (PubChem CID 46954471) has the molecular formula C20H26FN3O and a molecular weight of 343.45 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine
PubChem CID46954471
Molecular FormulaC20H26FN3O
Molecular Weight343.45 g/mol
Exact Mass343.21
IUPAC NameN-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine
SMILESCC(C)c1ncc(CN(Cc2ccc(F)cc2)CC2CCCO2)cn1
InChIInChI=1S/C20H26FN3O/c1-15(2)20-22-10-17(11-23-20)13-24(14-19-4-3-9-25-19)12-16-5-7-18(21)8-6-16/h5-8,10-11,15,19H,3-4,9,12-14H2,1-2H3
InChIKeyJTKGJOLQBMEITO-UHFFFAOYSA-N
XLogP3.92
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(1-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 46998990
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 47537579
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(3,4,5-trimethoxyphenyl)methyl]methanamine
CID 43818512
5-[[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]pyrimidin-2-amine
CID 46962866
N-[(4-methoxyphenyl)methyl]-N-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 92595723
N-[(1,3-dimethylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-[(2S)-oxolan-2-yl]methanamine
CID 51497058
2-[[(4-fluorophenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-6-methylpyridin-3-ol
CID 46984901
5-[[(4-fluorophenyl)methyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-2-methoxyphenol
CID 51497042
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962826
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2,3,4-trimethoxyphenyl)methyl]methanamine
CID 43818433
N-[(2-ethylpyrimidin-5-yl)methyl]-N-[(5-methylfuran-2-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962857
N-[(4-fluorophenyl)methyl]-N-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(oxolan-2-yl)methanamine
CID 46962825

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine?
The IUPAC name of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine (CID 46954471) is N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine is CC(C)c1ncc(CN(Cc2ccc(F)cc2)CC2CCCO2)cn1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine?
The InChIKey is JTKGJOLQBMEITO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O/c1-15(2)20-22-10-17(11-23-20)13-24(14-19-4-3-9-25-19)12-16-5-7-18(21)8-6-16/h5-8,10-11,15,19H,3-4,9,12-14H2,1-2H3.
What are the key properties of N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine?
N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine has a molecular weight of 343.45 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-1-(oxolan-2-yl)-N-[(2-propan-2-ylpyrimidin-5-yl)methyl]methanamine is sourced from PubChem (CID 46954471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).