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

C35H34F4N6O3 — CID 67143487

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc(-c4ncco4)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C35H34F4N6O3/c1-23-31(43-16-14-42(15-17-43)20-24-7-5-10-26(19-24)32-41-13-18-48-32)33(46)45(22-30(40)25-8-3-2-4-9-25)34(47)44(23)21-27-28(35(37,38)39)11-6-12-29(27)36/h2-13,18-19,30H,14-17,20-22,40H2,1H3/t30-/m0/s1
InChIKeyBHFTWRYIQZOYON-PMERELPUSA-N
MW662.69 g/mol
LogP5.20
Rot. Bonds9

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

3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143487) has the molecular formula C35H34F4N6O3 and a molecular weight of 662.69 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID67143487
Molecular FormulaC35H34F4N6O3
Molecular Weight662.69 g/mol
Exact Mass662.26
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc(-c4ncco4)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C35H34F4N6O3/c1-23-31(43-16-14-42(15-17-43)20-24-7-5-10-26(19-24)32-41-13-18-48-32)33(46)45(22-30(40)25-8-3-2-4-9-25)34(47)44(23)21-27-28(35(37,38)39)11-6-12-29(27)36/h2-13,18-19,30H,14-17,20-22,40H2,1H3/t30-/m0/s1
InChIKeyBHFTWRYIQZOYON-PMERELPUSA-N
XLogP5.20
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.69
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67143487) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc(-c4ncco4)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is BHFTWRYIQZOYON-PMERELPUSA-N. The full InChI is InChI=1S/C35H34F4N6O3/c1-23-31(43-16-14-42(15-17-43)20-24-7-5-10-26(19-24)32-41-13-18-48-32)33(46)45(22-30(40)25-8-3-2-4-9-25)34(47)44(23)21-27-28(35(37,38)39)11-6-12-29(27)36/h2-13,18-19,30H,14-17,20-22,40H2,1H3/t30-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 662.69 g/mol, XLogP of 5.20, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(1,3-oxazol-2-yl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).