1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione

C30H31F2N3O4 — CID 10007333

About 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione

1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione (PubChem CID 10007333) has the molecular formula C30H31F2N3O4 and a molecular weight of 535.59 g/mol. Its IUPAC name is 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione
• PubChem CID: 10007333
• Molecular Formula: C30H31F2N3O4
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.23
• IUPAC Name: 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione
• SMILES: COc1cccc(CNC[C@@H](C)n2c(=O)c(-c3cccc(OC)c3)c(C)n(Cc3c(F)cccc3F)c2=O)c1
• InChI: InChI=1S/C30H31F2N3O4/c1-19(16-33-17-21-8-5-10-23(14-21)38-3)35-29(36)28(22-9-6-11-24(15-22)39-4)20(2)34(30(35)37)18-25-26(31)12-7-13-27(25)32/h5-15,19,33H,16-18H2,1-4H3/t19-/m1/s1
• InChIKey: IFTSZJBFFKLIJT-LJQANCHMSA-N
• XLogP: 4.68
• TPSA: 74.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione (CID 10007333) is 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione is COc1cccc(CNC[C@@H](C)n2c(=O)c(-c3cccc(OC)c3)c(C)n(Cc3c(F)cccc3F)c2=O)c1.

What is the InChIKey of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione?

The InChIKey is IFTSZJBFFKLIJT-LJQANCHMSA-N. The full InChI is InChI=1S/C30H31F2N3O4/c1-19(16-33-17-21-8-5-10-23(14-21)38-3)35-29(36)28(22-9-6-11-24(15-22)39-4)20(2)34(30(35)37)18-25-26(31)12-7-13-27(25)32/h5-15,19,33H,16-18H2,1-4H3/t19-/m1/s1.

What are the key properties of 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione?

1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione has a molecular weight of 535.59 g/mol, XLogP of 4.68, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2,6-difluorophenyl)methyl]-5-(3-methoxyphenyl)-3-[(2R)-1-[(3-methoxyphenyl)methylamino]propan-2-yl]-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 10007333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).