3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

C28H26F3N3O3 — CID 11225960

About 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione (PubChem CID 11225960) has the molecular formula C28H26F3N3O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
• PubChem CID: 11225960
• Molecular Formula: C28H26F3N3O3
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.19
• IUPAC Name: 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
• SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)Cc3ccccc3)c2=O)c1F
• InChI: InChI=1S/C28H26F3N3O3/c1-17-25(20-10-6-13-24(37-2)26(20)31)27(35)34(15-19(32)14-18-8-4-3-5-9-18)28(36)33(17)16-21-22(29)11-7-12-23(21)30/h3-13,19H,14-16,32H2,1-2H3/t19-/m0/s1
• InChIKey: VEZUKTIPDDOQAW-IBGZPJMESA-N
• XLogP: 4.03
• TPSA: 79.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione (CID 11225960) is 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione is COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@@H](N)Cc3ccccc3)c2=O)c1F.

What is the InChIKey of 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?

The InChIKey is VEZUKTIPDDOQAW-IBGZPJMESA-N. The full InChI is InChI=1S/C28H26F3N3O3/c1-17-25(20-10-6-13-24(37-2)26(20)31)27(35)34(15-19(32)14-18-8-4-3-5-9-18)28(36)33(17)16-21-22(29)11-7-12-23(21)30/h3-13,19H,14-16,32H2,1-2H3/t19-/m0/s1.

What are the key properties of 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?

3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione has a molecular weight of 509.53 g/mol, XLogP of 4.03, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-2-amino-3-phenylpropyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11225960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).