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

C33H35F4N5O3S — CID 67144162

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc(S(C)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H35F4N5O3S/c1-22-30(40-16-14-39(15-17-40)19-23-8-6-11-25(18-23)46(2)45)31(43)42(21-29(38)24-9-4-3-5-10-24)32(44)41(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,38H2,1-2H3/t29-,46?/m0/s1
InChIKeyCTGVJMLHRQUCOV-HOIHQYMQSA-N
MW657.73 g/mol
LogP4.28
Rot. Bonds9

About 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (PubChem CID 67144162) has the molecular formula C33H35F4N5O3S and a molecular weight of 657.73 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
PubChem CID67144162
Molecular FormulaC33H35F4N5O3S
Molecular Weight657.73 g/mol
Exact Mass657.24
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCN(Cc3cccc(S(C)=O)c3)CC2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1C(F)(F)F
InChIInChI=1S/C33H35F4N5O3S/c1-22-30(40-16-14-39(15-17-40)19-23-8-6-11-25(18-23)46(2)45)31(43)42(21-29(38)24-9-4-3-5-10-24)32(44)41(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,38H2,1-2H3/t29-,46?/m0/s1
InChIKeyCTGVJMLHRQUCOV-HOIHQYMQSA-N
XLogP4.28
TPSA93.57 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.73
LogP ≤ 54.28
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-[(3-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione (CID 67144162) is 3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[(3-methylsulfinylphenyl)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-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCN(Cc3cccc(S(C)=O)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-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione?
The InChIKey is CTGVJMLHRQUCOV-HOIHQYMQSA-N. The full InChI is InChI=1S/C33H35F4N5O3S/c1-22-30(40-16-14-39(15-17-40)19-23-8-6-11-25(18-23)46(2)45)31(43)42(21-29(38)24-9-4-3-5-10-24)32(44)41(22)20-26-27(33(35,36)37)12-7-13-28(26)34/h3-13,18,29H,14-17,19-21,38H2,1-2H3/t29-,46?/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-methylsulfinylphenyl)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-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione has a molecular weight of 657.73 g/mol, XLogP of 4.28, 9 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-[(3-methylsulfinylphenyl)methyl]piperazin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67144162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).