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

C28H30F2N6O5 — CID 10793116

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (PubChem CID 10793116) has the molecular formula C28H30F2N6O5 and a molecular weight of 568.58 g/mol. Its IUPAC name is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(ethylamino)-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-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
• PubChem CID: 10793116
• Molecular Formula: C28H30F2N6O5
• Molecular Weight: 568.58 g/mol
• Exact Mass: 568.22
• IUPAC Name: 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide
• SMILES: CCNC(=O)CNC(=O)C(F)(F)C(=O)C(Cc1ccccc1)NC(=O)Cn1c(-c2cccc(C)c2)ncc(N)c1=O
• InChI: InChI=1S/C28H30F2N6O5/c1-3-32-22(37)15-34-27(41)28(29,30)24(39)21(13-18-9-5-4-6-10-18)35-23(38)16-36-25(33-14-20(31)26(36)40)19-11-7-8-17(2)12-19/h4-12,14,21H,3,13,15-16,31H2,1-2H3,(H,32,37)(H,34,41)(H,35,38)
• InChIKey: VVVQOYXKOOPULV-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 165.28 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.58
LogP ≤ 5	0.99
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-(ethylamino)-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-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide (CID 10793116) is 4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(ethylamino)-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-(ethylamino)-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-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is CCNC(=O)CNC(=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-[2-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide?

The InChIKey is VVVQOYXKOOPULV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N6O5/c1-3-32-22(37)15-34-27(41)28(29,30)24(39)21(13-18-9-5-4-6-10-18)35-23(38)16-36-25(33-14-20(31)26(36)40)19-11-7-8-17(2)12-19/h4-12,14,21H,3,13,15-16,31H2,1-2H3,(H,32,37)(H,34,41)(H,35,38).

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

4-[[2-[5-amino-2-(3-methylphenyl)-6-oxopyrimidin-1-yl]acetyl]amino]-N-[2-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide has a molecular weight of 568.58 g/mol, XLogP of 0.99, 12 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-(ethylamino)-2-oxoethyl]-2,2-difluoro-3-oxo-5-phenylpentanamide is sourced from PubChem (CID 10793116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).