5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide

C31H27FN4O3S — CID 90789558

About 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide

5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide (PubChem CID 90789558) has the molecular formula C31H27FN4O3S and a molecular weight of 554.65 g/mol. Its IUPAC name is 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide.

Molecular Properties

• Compound Name: 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide
• PubChem CID: 90789558
• Molecular Formula: C31H27FN4O3S
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.18
• IUPAC Name: 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide
• SMILES: Cc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cc(C(N)=NO)cs1
• InChI: InChI=1S/C31H27FN4O3S/c1-20-27(26-17-23(19-40-26)29(33)35-38)31(37)36(16-15-21-9-4-2-5-10-21)30(34-20)24-13-8-14-25(32)28(24)39-18-22-11-6-3-7-12-22/h2-14,17,19,38H,15-16,18H2,1H3,(H2,33,35)
• InChIKey: FPHVKRDZQGDBKA-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 102.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide?

The IUPAC name of 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide (CID 90789558) is 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide.

What is the SMILES notation for 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide?

The canonical SMILES for 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide is Cc1nc(-c2cccc(F)c2OCc2ccccc2)n(CCc2ccccc2)c(=O)c1-c1cc(C(N)=NO)cs1.

What is the InChIKey of 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide?

The InChIKey is FPHVKRDZQGDBKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27FN4O3S/c1-20-27(26-17-23(19-40-26)29(33)35-38)31(37)36(16-15-21-9-4-2-5-10-21)30(34-20)24-13-8-14-25(32)28(24)39-18-22-11-6-3-7-12-22/h2-14,17,19,38H,15-16,18H2,1H3,(H2,33,35).

What are the key properties of 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide?

5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide has a molecular weight of 554.65 g/mol, XLogP of 6.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(3-fluoro-2-phenylmethoxyphenyl)-4-methyl-6-oxo-1-(2-phenylethyl)pyrimidin-5-yl]-N'-hydroxythiophene-3-carboximidamide is sourced from PubChem (CID 90789558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).