5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

C36H32FN3O2S2 — CID 68634781

About 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one

5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (PubChem CID 68634781) has the molecular formula C36H32FN3O2S2 and a molecular weight of 621.80 g/mol. Its IUPAC name is 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
• PubChem CID: 68634781
• Molecular Formula: C36H32FN3O2S2
• Molecular Weight: 621.80 g/mol
• Exact Mass: 621.19
• IUPAC Name: 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one
• SMILES: Cc1nc(C)c(-c2cc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)sc2C)s1
• InChI: InChI=1S/C36H32FN3O2S2/c1-22-32(31-20-29(24(3)43-31)34-23(2)38-25(4)44-34)36(41)40(19-18-26-12-7-5-8-13-26)35(39-22)28-16-11-17-30(37)33(28)42-21-27-14-9-6-10-15-27/h5-17,20H,18-19,21H2,1-4H3
• InChIKey: BIPWKWSLFMGMGX-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 57.01 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.80
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The IUPAC name of 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one (CID 68634781) is 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one.

What is the SMILES notation for 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The canonical SMILES for 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is Cc1nc(C)c(-c2cc(-c3c(C)nc(-c4cccc(F)c4OCc4ccccc4)n(CCc4ccccc4)c3=O)sc2C)s1.

What is the InChIKey of 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

The InChIKey is BIPWKWSLFMGMGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32FN3O2S2/c1-22-32(31-20-29(24(3)43-31)34-23(2)38-25(4)44-34)36(41)40(19-18-26-12-7-5-8-13-26)35(39-22)28-16-11-17-30(37)33(28)42-21-27-14-9-6-10-15-27/h5-17,20H,18-19,21H2,1-4H3.

What are the key properties of 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one?

5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one has a molecular weight of 621.80 g/mol, XLogP of 8.96, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(2,4-dimethyl-1,3-thiazol-5-yl)-5-methylthiophen-2-yl]-2-(3-fluoro-2-phenylmethoxyphenyl)-6-methyl-3-(2-phenylethyl)pyrimidin-4-one is sourced from PubChem (CID 68634781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).