3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione

C26H27F5N4O2 — CID 67143591

IUPAC3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCCC(C(F)(F)F)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C26H27F5N4O2/c1-16-23(33-12-6-9-18(13-33)26(29,30)31)24(36)35(15-22(32)17-7-3-2-4-8-17)25(37)34(16)14-19-20(27)10-5-11-21(19)28/h2-5,7-8,10-11,18,22H,6,9,12-15,32H2,1H3/t18?,22-/m0/s1
InChIKeyKBVJAIXVSBWNNB-YSYXNDDBSA-N
MW522.52 g/mol
LogP4.12
Rot. Bonds6

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione (PubChem CID 67143591) has the molecular formula C26H27F5N4O2 and a molecular weight of 522.52 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione
PubChem CID67143591
Molecular FormulaC26H27F5N4O2
Molecular Weight522.52 g/mol
Exact Mass522.21
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione
SMILESCc1c(N2CCCC(C(F)(F)F)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F
InChIInChI=1S/C26H27F5N4O2/c1-16-23(33-12-6-9-18(13-33)26(29,30)31)24(36)35(15-22(32)17-7-3-2-4-8-17)25(37)34(16)14-19-20(27)10-5-11-21(19)28/h2-5,7-8,10-11,18,22H,6,9,12-15,32H2,1H3/t18?,22-/m0/s1
InChIKeyKBVJAIXVSBWNNB-YSYXNDDBSA-N
XLogP4.12
TPSA73.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.52
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-Amino-1-benzyl-5-(ethylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2392273
2-[3-(1,1-Dimethyl-2-phenyl-ethyl)-2,4,8-trioxo-6-phenyl-2,3,4,8-tetrahydro-1H-pyrido[3,4-d]pyrimidin-7-yl]-N-(3,3,3-trifluoro-1-isopropyl-2-oxo-propyl)-acetamide
CID 10257948
3-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile
CID 67143509
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 67143518
2-[[4-[1-[(2R)-2-amino-2-phenylethyl]-3-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-4-methyl-2,6-dioxopyrimidin-5-yl]piperazin-1-yl]methyl]benzonitrile
CID 67143710
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 67143755
3-[(2R)-2-amino-2-phenylethyl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methyl-5-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]pyrimidine-2,4-dione
CID 87285473
3-[(2R)-2-amino-2-phenylethyl]-5-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]-1-[[2-fluoro-6-(trifluoromethyl)phenyl]methyl]-6-methylpyrimidine-2,4-dione
CID 87285554
6-Amino-1-benzyl-5-(benzylamino)-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2344558
6-Amino-1-benzyl-5-{[2-(cyclohex-1-en-1-yl)ethyl]amino}-1,2,3,4-tetrahydropyrimidine-2,4-dione
CID 2363702
(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-1,3,6-trimethyl-2-oxo-4H-pyrimidine-5-carboxamide
CID 10649481
(4R)-4-(3,4-difluorophenyl)-N-[3-[4-(4-fluorophenyl)piperidin-1-yl]propyl]-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxamide
CID 10767264

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione (CID 67143591) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione is Cc1c(N2CCCC(C(F)(F)F)C2)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1c(F)cccc1F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione?
The InChIKey is KBVJAIXVSBWNNB-YSYXNDDBSA-N. The full InChI is InChI=1S/C26H27F5N4O2/c1-16-23(33-12-6-9-18(13-33)26(29,30)31)24(36)35(15-22(32)17-7-3-2-4-8-17)25(37)34(16)14-19-20(27)10-5-11-21(19)28/h2-5,7-8,10-11,18,22H,6,9,12-15,32H2,1H3/t18?,22-/m0/s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione?
3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione has a molecular weight of 522.52 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-6-methyl-5-[3-(trifluoromethyl)piperidin-1-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 67143591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).