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

C26H27F2N5O4 — CID 10505893

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide (PubChem CID 10505893) has the molecular formula C26H27F2N5O4 and a molecular weight of 511.53 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide.

Molecular Properties

• Compound Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide
• PubChem CID: 10505893
• Molecular Formula: C26H27F2N5O4
• Molecular Weight: 511.53 g/mol
• Exact Mass: 511.20
• IUPAC Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide
• SMILES: Cc1cccc(-c2ncc(N)c(=O)n2CC(=O)NC(Cc2ccccc2)C(=O)C(F)(F)C(=O)N(C)C)c1
• InChI: InChI=1S/C26H27F2N5O4/c1-16-8-7-11-18(12-16)23-30-14-19(29)24(36)33(23)15-21(34)31-20(13-17-9-5-4-6-10-17)22(35)26(27,28)25(37)32(2)3/h4-12,14,20H,13,15,29H2,1-3H3,(H,31,34)
• InChIKey: COUKMDYCPCXCIY-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 127.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.53
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide?

The IUPAC name of 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide (CID 10505893) is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide.

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

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

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

The InChIKey is COUKMDYCPCXCIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2N5O4/c1-16-8-7-11-18(12-16)23-30-14-19(29)24(36)33(23)15-21(34)31-20(13-17-9-5-4-6-10-17)22(35)26(27,28)25(37)32(2)3/h4-12,14,20H,13,15,29H2,1-3H3,(H,31,34).

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide has a molecular weight of 511.53 g/mol, XLogP of 1.82, 9 rotatable bonds, 2 hydrogen bond donors, and 7 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]-2,2-difluoro-N,N-dimethyl-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 10505893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).