3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

C27H24F4N4O4 — CID 11157016

IUPAC3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23FN4O2.C2HF3O2/c1-17-23(20-11-5-6-12-21(20)26)24(31)30(16-22(27)19-9-3-2-4-10-19)25(32)29(17)15-18-8-7-13-28-14-18;3-2(4,5)1(6)7/h2-14,22H,15-16,27H2,1H3;(H,6,7)/t22-;/m0./s1
InChIKeyUXHJAMOJFZGIJJ-FTBISJDPSA-N
MW544.51 g/mol
LogP3.90
Rot. Bonds6

About 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid

3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (PubChem CID 11157016) has the molecular formula C27H24F4N4O4 and a molecular weight of 544.51 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
PubChem CID11157016
Molecular FormulaC27H24F4N4O4
Molecular Weight544.51 g/mol
Exact Mass544.17
IUPAC Name3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid
SMILESCc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccnc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23FN4O2.C2HF3O2/c1-17-23(20-11-5-6-12-21(20)26)24(31)30(16-22(27)19-9-3-2-4-10-19)25(32)29(17)15-18-8-7-13-28-14-18;3-2(4,5)1(6)7/h2-14,22H,15-16,27H2,1H3;(H,6,7)/t22-;/m0./s1
InChIKeyUXHJAMOJFZGIJJ-FTBISJDPSA-N
XLogP3.90
TPSA120.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.51
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid (CID 11157016) is 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is Cc1c(-c2ccccc2F)c(=O)n(C[C@H](N)c2ccccc2)c(=O)n1Cc1cccnc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?
The InChIKey is UXHJAMOJFZGIJJ-FTBISJDPSA-N. The full InChI is InChI=1S/C25H23FN4O2.C2HF3O2/c1-17-23(20-11-5-6-12-21(20)26)24(31)30(16-22(27)19-9-3-2-4-10-19)25(32)29(17)15-18-8-7-13-28-14-18;3-2(4,5)1(6)7/h2-14,22H,15-16,27H2,1H3;(H,6,7)/t22-;/m0./s1.
What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid?
3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid has a molecular weight of 544.51 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-amino-2-phenylethyl]-5-(2-fluorophenyl)-6-methyl-1-(pyridin-3-ylmethyl)pyrimidine-2,4-dione;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11157016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).