2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid

C20H22BrF5N4O4 — CID 11512392

About 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid

2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 11512392) has the molecular formula C20H22BrF5N4O4 and a molecular weight of 557.31 g/mol. Its IUPAC name is 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 11512392
• Molecular Formula: C20H22BrF5N4O4
• Molecular Weight: 557.31 g/mol
• Exact Mass: 556.07
• IUPAC Name: 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: CC(C)n1c(N2CC[C@@H](N)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H21BrF2N4O2.C2HF3O2/c1-10(2)25-17(26)15(19)16(23-18(25)24-6-5-13(22)8-24)27-9-11-3-4-12(20)7-14(11)21;3-2(4,5)1(6)7/h3-4,7,10,13H,5-6,8-9,22H2,1-2H3;(H,6,7)/t13-;/m1./s1
• InChIKey: GSTRDNSSNNCLJV-BTQNPOSSSA-N
• XLogP: 3.61
• TPSA: 110.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.31
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 11512392) is 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid is CC(C)n1c(N2CC[C@@H](N)C2)nc(OCc2ccc(F)cc2F)c(Br)c1=O.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is GSTRDNSSNNCLJV-BTQNPOSSSA-N. The full InChI is InChI=1S/C18H21BrF2N4O2.C2HF3O2/c1-10(2)25-17(26)15(19)16(23-18(25)24-6-5-13(22)8-24)27-9-11-3-4-12(20)7-14(11)21;3-2(4,5)1(6)7/h3-4,7,10,13H,5-6,8-9,22H2,1-2H3;(H,6,7)/t13-;/m1./s1.

What are the key properties of 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid?

2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 557.31 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R)-3-aminopyrrolidin-1-yl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11512392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).