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

C32H34F4N6O2 — CID 67143432

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1ncccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
InChIInChI=1S/C32H34F4N6O2/c1-21-24(10-7-13-38-21)18-39-14-16-40(17-15-39)29-22(2)41(19-25-26(32(34,35)36)11-6-12-27(25)33)31(44)42(30(29)43)20-28(37)23-8-4-3-5-9-23/h3-13,28H,14-20,37H2,1-2H3/t28-/m0/s1
InChIKeyMTUPGJQHSBTODA-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-[(2-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-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143432) 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-[(2-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-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID67143432
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-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1ncccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1
InChIInChI=1S/C32H34F4N6O2/c1-21-24(10-7-13-38-21)18-39-14-16-40(17-15-39)29-22(2)41(19-25-26(32(34,35)36)11-6-12-27(25)33)31(44)42(30(29)43)20-28(37)23-8-4-3-5-9-23/h3-13,28H,14-20,37H2,1-2H3/t28-/m0/s1
InChIKeyMTUPGJQHSBTODA-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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Related Compounds

CID 6436051
CID 6436051
CID 9806557
CID 9806557
CID 10390185
CID 10390185
CID 10576280
CID 10576280
CID 11261842
CID 11261842
CID 11527287
CID 11527287
CID 11541725
CID 11541725
CID 11748865
CID 11748865
CID 67142907
CID 67142907
CID 67143374
CID 67143374
CID 67143413
CID 67143413
CID 67143613
CID 67143613

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-[(2-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-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67143432) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(2-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-[(2-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-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1ncccc1CN1CCN(c2c(C)n(Cc3c(F)cccc3C(F)(F)F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)CC1.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is MTUPGJQHSBTODA-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H34F4N6O2/c1-21-24(10-7-13-38-21)18-39-14-16-40(17-15-39)29-22(2)41(19-25-26(32(34,35)36)11-6-12-27(25)33)31(44)42(30(29)43)20-28(37)23-8-4-3-5-9-23/h3-13,28H,14-20,37H2,1-2H3/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-[(2-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-[(2-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-[(2-methyl-3-pyridinyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).