5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

C27H24F4N4O2 — CID 44576643

IUPAC5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESNCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIInChI=1S/C27H24F4N4O2/c28-23-8-4-7-22(27(29,30)31)21(23)15-34-14-20(18-11-9-17(13-32)10-12-18)25(36)35(26(34)37)16-24(33)19-5-2-1-3-6-19/h1-12,14,24H,13,15-16,32-33H2/t24-/m0/s1
InChIKeyNKSITFUAIXVDAQ-DEOSSOPVSA-N
MW512.51 g/mol
LogP4.04
Rot. Bonds7

About 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (PubChem CID 44576643) has the molecular formula C27H24F4N4O2 and a molecular weight of 512.51 g/mol. Its IUPAC name is 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
PubChem CID44576643
Molecular FormulaC27H24F4N4O2
Molecular Weight512.51 g/mol
Exact Mass512.18
IUPAC Name5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
SMILESNCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1
InChIInChI=1S/C27H24F4N4O2/c28-23-8-4-7-22(27(29,30)31)21(23)15-34-14-20(18-11-9-17(13-32)10-12-18)25(36)35(26(34)37)16-24(33)19-5-2-1-3-6-19/h1-12,14,24H,13,15-16,32-33H2/t24-/m0/s1
InChIKeyNKSITFUAIXVDAQ-DEOSSOPVSA-N
XLogP4.04
TPSA96.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.51
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The IUPAC name of 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione (CID 44576643) is 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The canonical SMILES for 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is NCc1ccc(-c2cn(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)cc1.
What is the InChIKey of 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
The InChIKey is NKSITFUAIXVDAQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H24F4N4O2/c28-23-8-4-7-22(27(29,30)31)21(23)15-34-14-20(18-11-9-17(13-32)10-12-18)25(36)35(26(34)37)16-24(33)19-5-2-1-3-6-19/h1-12,14,24H,13,15-16,32-33H2/t24-/m0/s1.
What are the key properties of 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione?
5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione has a molecular weight of 512.51 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(aminomethyl)phenyl]-3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 44576643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).