5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine

C17H20F2N4 — CID 170925553

IUPAC5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILES[2H]C([2H])([2H])N1CCC[C@H]1CNc1ncc(-c2ccc(F)cc2F)c(C)n1
InChIInChI=1S/C17H20F2N4/c1-11-15(14-6-5-12(18)8-16(14)19)10-21-17(22-11)20-9-13-4-3-7-23(13)2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,20,21,22)/t13-/m0/s1/i2D3
InChIKeyJEGURLYBPVIBRJ-QAEJEAKPSA-N
MW321.39 g/mol
LogP3.24
Rot. Bonds5

About 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine

5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine (PubChem CID 170925553) has the molecular formula C17H20F2N4 and a molecular weight of 321.39 g/mol. Its IUPAC name is 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
PubChem CID170925553
Molecular FormulaC17H20F2N4
Molecular Weight321.39 g/mol
Exact Mass321.18
IUPAC Name5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine
SMILES[2H]C([2H])([2H])N1CCC[C@H]1CNc1ncc(-c2ccc(F)cc2F)c(C)n1
InChIInChI=1S/C17H20F2N4/c1-11-15(14-6-5-12(18)8-16(14)19)10-21-17(22-11)20-9-13-4-3-7-23(13)2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,20,21,22)/t13-/m0/s1/i2D3
InChIKeyJEGURLYBPVIBRJ-QAEJEAKPSA-N
XLogP3.24
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2,4-difluorophenyl)-4-methyl-N-[2-(1-methylpyrrolidin-2-yl)ethyl]pyrimidin-2-amine
CID 170925600
5-(2,4-difluorophenyl)-N-[(1-ethylpiperidin-2-yl)methyl]-4-methylpyrimidin-2-amine
CID 170925575
N-[[(2R)-4,4-difluoro-1-methylpyrrolidin-2-yl]methyl]-5-(2,4-difluorophenyl)-4-methylpyrimidin-2-amine
CID 170925557
N-[(1-ethylpyrrolidin-2-yl)methyl]-5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methylpyrimidin-2-amine
CID 170925579
5-(2,4-difluorophenyl)-4-methyl-N-[1-(1-methylpyrrolidin-3-yl)ethyl]pyrimidin-2-amine
CID 170925672
5-[2-fluoro-4-(trifluoromethyl)phenyl]-4-methyl-N-[[(2R)-piperidin-2-yl]methyl]pyrimidin-2-amine
CID 170925530
2,5-difluoro-N-[(1-methylpyrrolidin-2-yl)methyl]aniline
CID 83953736
6-(2-fluoro-4-methoxyphenyl)-5-methyl-N-[(1-methylpiperidin-2-yl)methyl]-1,2,4-triazin-3-amine
CID 166992419
5-(2-fluoro-4-methoxyphenyl)-4-methyl-N-(oxan-3-ylmethyl)pyrimidin-2-amine
CID 170925586
5-fluoro-N-[(1-methylpyrrolidin-2-yl)methyl]pyridin-2-amine
CID 106026754
2-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidine-2,5-diamine
CID 106022717
5-chloro-N-[(1-methylpyrrolidin-2-yl)methyl]pyrimidin-2-amine
CID 103724805

Frequently Asked Questions

What is the IUPAC name of 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The IUPAC name of 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine (CID 170925553) is 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine.
What is the SMILES notation for 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The canonical SMILES for 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine is [2H]C([2H])([2H])N1CCC[C@H]1CNc1ncc(-c2ccc(F)cc2F)c(C)n1.
What is the InChIKey of 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
The InChIKey is JEGURLYBPVIBRJ-QAEJEAKPSA-N. The full InChI is InChI=1S/C17H20F2N4/c1-11-15(14-6-5-12(18)8-16(14)19)10-21-17(22-11)20-9-13-4-3-7-23(13)2/h5-6,8,10,13H,3-4,7,9H2,1-2H3,(H,20,21,22)/t13-/m0/s1/i2D3.
What are the key properties of 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine?
5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine has a molecular weight of 321.39 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-difluorophenyl)-4-methyl-N-[[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methyl]pyrimidin-2-amine is sourced from PubChem (CID 170925553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).