3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione

C33H37F2N5O4 — CID 67144344

About 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 67144344) has the molecular formula C33H37F2N5O4 and a molecular weight of 605.69 g/mol. Its IUPAC name is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 67144344
• Molecular Formula: C33H37F2N5O4
• Molecular Weight: 605.69 g/mol
• Exact Mass: 605.28
• IUPAC Name: 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione
• SMILES: COc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)cc1OC
• InChI: InChI=1S/C33H37F2N5O4/c1-22-31(38-16-14-37(15-17-38)19-23-12-13-29(43-2)30(18-23)44-3)32(41)40(21-28(36)24-8-5-4-6-9-24)33(42)39(22)20-25-26(34)10-7-11-27(25)35/h4-13,18,28H,14-17,19-21,36H2,1-3H3/t28-/m0/s1
• InChIKey: UFQHAMFNFWBNFQ-NDEPHWFRSA-N
• XLogP: 3.68
• TPSA: 94.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.69
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione (CID 67144344) is 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is COc1ccc(CN2CCN(c3c(C)n(Cc4c(F)cccc4F)c(=O)n(C[C@H](N)c4ccccc4)c3=O)CC2)cc1OC.

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

The InChIKey is UFQHAMFNFWBNFQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H37F2N5O4/c1-22-31(38-16-14-37(15-17-38)19-23-12-13-29(43-2)30(18-23)44-3)32(41)40(21-28(36)24-8-5-4-6-9-24)33(42)39(22)20-25-26(34)10-7-11-27(25)35/h4-13,18,28H,14-17,19-21,36H2,1-3H3/t28-/m0/s1.

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

3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 605.69 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-amino-2-phenylethyl]-1-[(2,6-difluorophenyl)methyl]-5-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 67144344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).