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

C32H34F4N6O2 — CID 67143413

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1cncc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIInChI=1S/C32H34F4N6O2/c1-21-15-23(17-38-16-21)18-39-11-13-40(14-12-39)29-22(2)41(19-25-26(32(34,35)36)9-6-10-27(25)33)31(44)42(30(29)43)20-28(37)24-7-4-3-5-8-24/h3-10,15-17,28H,11-14,18-20,37H2,1-2H3/t28-/m0/s1
InChIKeyZGSJSAVXIPUJQV-NDEPHWFRSA-N
MW610.66 g/mol
LogP4.25
Rot. Bonds8

About 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(5-methyl-3-pyridinyl)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-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143413) has the molecular formula C32H34F4N6O2 and a molecular weight of 610.66 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(5-methyl-3-pyridinyl)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-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID67143413
Molecular FormulaC32H34F4N6O2
Molecular Weight610.66 g/mol
Exact Mass610.27
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1cncc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1
InChIInChI=1S/C32H34F4N6O2/c1-21-15-23(17-38-16-21)18-39-11-13-40(14-12-39)29-22(2)41(19-25-26(32(34,35)36)9-6-10-27(25)33)31(44)42(30(29)43)20-28(37)24-7-4-3-5-8-24/h3-10,15-17,28H,11-14,18-20,37H2,1-2H3/t28-/m0/s1
InChIKeyZGSJSAVXIPUJQV-NDEPHWFRSA-N
XLogP4.25
TPSA89.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.66
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[(5-methyl-3-pyridinyl)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-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67143413) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(5-methyl-3-pyridinyl)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-[(5-methyl-3-pyridinyl)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-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1cncc(CN2CCN(c3c(C)n(Cc4c(F)cccc4C(F)(F)F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)c1.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is ZGSJSAVXIPUJQV-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34F4N6O2/c1-21-15-23(17-38-16-21)18-39-11-13-40(14-12-39)29-22(2)41(19-25-26(32(34,35)36)9-6-10-27(25)33)31(44)42(30(29)43)20-28(37)24-7-4-3-5-8-24/h3-10,15-17,28H,11-14,18-20,37H2,1-2H3/t28-/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-[(5-methyl-3-pyridinyl)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-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 610.66 g/mol, XLogP of 4.25, 8 rotatable bonds, 1 hydrogen bond donors, and 8 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-[(5-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).