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

C31H36F2N6O5 — CID 10770047

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (PubChem CID 10770047) has the molecular formula C31H36F2N6O5 and a molecular weight of 610.66 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-oxopropyl]-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-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
• PubChem CID: 10770047
• Molecular Formula: C31H36F2N6O5
• Molecular Weight: 610.66 g/mol
• Exact Mass: 610.27
• IUPAC Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
• SMILES: CCN(CC)C(=O)CCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
• InChI: InChI=1S/C31H36F2N6O5/c1-4-38(5-2)26(41)14-15-35-30(44)31(32,33)27(42)24(17-21-11-7-6-8-12-21)37-25(40)19-39-28(36-18-23(34)29(39)43)22-13-9-10-20(3)16-22/h6-13,16,18,24H,4-5,14-15,17,19,34H2,1-3H3,(H,35,44)(H,37,40)
• InChIKey: PWVRTWWSNMKTDS-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 156.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.66
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	3
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-[3-(diethylamino)-3-oxopropyl]-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-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (CID 10770047) is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-oxopropyl]-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-[3-(diethylamino)-3-oxopropyl]-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-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is CCN(CC)C(=O)CCNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O.

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

The InChIKey is PWVRTWWSNMKTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N6O5/c1-4-38(5-2)26(41)14-15-35-30(44)31(32,33)27(42)24(17-21-11-7-6-8-12-21)37-25(40)19-39-28(36-18-23(34)29(39)43)22-13-9-10-20(3)16-22/h6-13,16,18,24H,4-5,14-15,17,19,34H2,1-3H3,(H,35,44)(H,37,40).

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide has a molecular weight of 610.66 g/mol, XLogP of 2.11, 14 rotatable bonds, 3 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-[3-(diethylamino)-3-oxopropyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 10770047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).