4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide

C26H26F2N6O5 — CID 10506615

About 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide (PubChem CID 10506615) has the molecular formula C26H26F2N6O5 and a molecular weight of 540.53 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide.

Molecular Properties

• Compound Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide
• PubChem CID: 10506615
• Molecular Formula: C26H26F2N6O5
• Molecular Weight: 540.53 g/mol
• Exact Mass: 540.19
• IUPAC Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide
• SMILES: Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(N)=O)c1
• InChI: InChI=1S/C26H26F2N6O5/c1-15-6-5-9-17(10-15)23-31-12-18(29)24(38)34(23)14-21(36)33-19(11-16-7-3-2-4-8-16)22(37)26(27,28)25(39)32-13-20(30)35/h2-10,12,19H,11,13-14,29H2,1H3,(H2,30,35)(H,32,39)(H,33,36)
• InChIKey: DGAWUNPWOXJNAH-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 179.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.53
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide?

The IUPAC name of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide (CID 10506615) is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide.

What is the SMILES notation for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide?

The canonical SMILES for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide is Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)NCC(N)=O)c1.

What is the InChIKey of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide?

The InChIKey is DGAWUNPWOXJNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N6O5/c1-15-6-5-9-17(10-15)23-31-12-18(29)24(38)34(23)14-21(36)33-19(11-16-7-3-2-4-8-16)22(37)26(27,28)25(39)32-13-20(30)35/h2-10,12,19H,11,13-14,29H2,1H3,(H2,30,35)(H,32,39)(H,33,36).

What are the key properties of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide?

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide has a molecular weight of 540.53 g/mol, XLogP of 0.33, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-(2-amino-2-oxoethyl)-2,2-difluoro-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 10506615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).