3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride

C27H26ClF2N3O3 — CID 11489161

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride (PubChem CID 11489161) has the molecular formula C27H26ClF2N3O3 and a molecular weight of 513.97 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride
• PubChem CID: 11489161
• Molecular Formula: C27H26ClF2N3O3
• Molecular Weight: 513.97 g/mol
• Exact Mass: 513.16
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride
• SMILES: COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1.Cl
• InChI: InChI=1S/C27H25F2N3O3.ClH/c1-17-25(19-10-6-11-20(14-19)35-2)26(33)32(16-24(30)18-8-4-3-5-9-18)27(34)31(17)15-21-22(28)12-7-13-23(21)29;/h3-14,24H,15-16,30H2,1-2H3;1H/t24-;/m0./s1
• InChIKey: OUTLFALMOMAXHZ-JIDHJSLPSA-N
• XLogP: 4.44
• TPSA: 79.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.97
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride?

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride (CID 11489161) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride.

What is the SMILES notation for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride?

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride is COc1cccc(-c2c(C)n(Cc3c(F)cccc3F)c(=O)n(C[C@H](N)c3ccccc3)c2=O)c1.Cl.

What is the InChIKey of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride?

The InChIKey is OUTLFALMOMAXHZ-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H25F2N3O3.ClH/c1-17-25(19-10-6-11-20(14-19)35-2)26(33)32(16-24(30)18-8-4-3-5-9-18)27(34)31(17)15-21-22(28)12-7-13-23(21)29;/h3-14,24H,15-16,30H2,1-2H3;1H/t24-;/m0./s1.

What are the key properties of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride?

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride has a molecular weight of 513.97 g/mol, XLogP of 4.44, 7 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]-5-(3-methoxyphenyl)-6-methylpyrimidine-2,4-dione;hydrochloride is sourced from PubChem (CID 11489161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).