(2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

C21H18BrF3N4O3 — CID 25174708

About (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid

(2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (PubChem CID 25174708) has the molecular formula C21H18BrF3N4O3 and a molecular weight of 511.30 g/mol. Its IUPAC name is (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• PubChem CID: 25174708
• Molecular Formula: C21H18BrF3N4O3
• Molecular Weight: 511.30 g/mol
• Exact Mass: 510.05
• IUPAC Name: (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid
• SMILES: Nc1nc(OC(c2ccccc2Br)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1
• InChI: InChI=1S/C21H18BrF3N4O3/c22-14-4-2-1-3-13(14)18(21(23,24)25)32-17-10-16(28-20(27)29-17)12-7-5-11(6-8-12)9-15(26)19(30)31/h1-8,10,15,18H,9,26H2,(H,30,31)(H2,27,28,29)/t15-,18?/m0/s1
• InChIKey: PYMBDHGWKJBUBP-BUSXIPJBSA-N
• XLogP: 4.13
• TPSA: 124.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.30
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The IUPAC name of (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid (CID 25174708) is (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is Nc1nc(OC(c2ccccc2Br)C(F)(F)F)cc(-c2ccc(C[C@H](N)C(=O)O)cc2)n1.

What is the InChIKey of (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

The InChIKey is PYMBDHGWKJBUBP-BUSXIPJBSA-N. The full InChI is InChI=1S/C21H18BrF3N4O3/c22-14-4-2-1-3-13(14)18(21(23,24)25)32-17-10-16(28-20(27)29-17)12-7-5-11(6-8-12)9-15(26)19(30)31/h1-8,10,15,18H,9,26H2,(H,30,31)(H2,27,28,29)/t15-,18?/m0/s1.

What are the key properties of (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid?

(2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid has a molecular weight of 511.30 g/mol, XLogP of 4.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[4-[2-amino-6-[1-(2-bromophenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoic acid is sourced from PubChem (CID 25174708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).