5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C27H26FN3O2 — CID 135712739

About 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 135712739) has the molecular formula C27H26FN3O2 and a molecular weight of 443.52 g/mol. Its IUPAC name is 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
• PubChem CID: 135712739
• Molecular Formula: C27H26FN3O2
• Molecular Weight: 443.52 g/mol
• Exact Mass: 443.20
• IUPAC Name: 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
• SMILES: Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(N(C)C)cc1
• InChI: InChI=1S/C27H26FN3O2/c1-18-24(20-12-14-21(15-13-20)30(2)3)27(33)31(17-16-19-8-5-4-6-9-19)26(29-18)22-10-7-11-23(28)25(22)32/h4-15,32H,16-17H2,1-3H3
• InChIKey: CCXXYRPCDUMTJI-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.52
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The IUPAC name of 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 135712739) is 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

What is the SMILES notation for 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The canonical SMILES for 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(-c2cccc(F)c2O)n(CCc2ccccc2)c(=O)c1-c1ccc(N(C)C)cc1.

What is the InChIKey of 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The InChIKey is CCXXYRPCDUMTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O2/c1-18-24(20-12-14-21(15-13-20)30(2)3)27(33)31(17-16-19-8-5-4-6-9-19)26(29-18)22-10-7-11-23(28)25(22)32/h4-15,32H,16-17H2,1-3H3.

What are the key properties of 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 443.52 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(dimethylamino)phenyl]-2-(3-fluoro-2-hydroxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 135712739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).