3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

C28H32F3N3O3 — CID 11443711

About 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione

3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione (PubChem CID 11443711) has the molecular formula C28H32F3N3O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione
• PubChem CID: 11443711
• Molecular Formula: C28H32F3N3O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-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](C3CCCC3)N(C)C)c2=O)c1F
• InChI: InChI=1S/C28H32F3N3O3/c1-17-25(19-11-7-14-24(37-4)26(19)31)27(35)34(16-23(32(2)3)18-9-5-6-10-18)28(36)33(17)15-20-21(29)12-8-13-22(20)30/h7-8,11-14,18,23H,5-6,9-10,15-16H2,1-4H3/t23-/m0/s1
• InChIKey: QOJKFMVAFGKHPM-QHCPKHFHSA-N
• XLogP: 4.58
• TPSA: 56.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione (CID 11443711) is 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-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](C3CCCC3)N(C)C)c2=O)c1F.

What is the InChIKey of 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?

The InChIKey is QOJKFMVAFGKHPM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32F3N3O3/c1-17-25(19-11-7-14-24(37-4)26(19)31)27(35)34(16-23(32(2)3)18-9-5-6-10-18)28(36)33(17)15-20-21(29)12-8-13-22(20)30/h7-8,11-14,18,23H,5-6,9-10,15-16H2,1-4H3/t23-/m0/s1.

What are the key properties of 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione?

3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione has a molecular weight of 515.58 g/mol, XLogP of 4.58, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R)-2-cyclopentyl-2-(dimethylamino)ethyl]-1-[(2,6-difluorophenyl)methyl]-5-(2-fluoro-3-methoxyphenyl)-6-methylpyrimidine-2,4-dione is sourced from PubChem (CID 11443711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).