5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide

C29H38N4O4 — CID 50762879

About 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide

5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide (PubChem CID 50762879) has the molecular formula C29H38N4O4 and a molecular weight of 506.65 g/mol. Its IUPAC name is 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide.

Molecular Properties

• Compound Name: 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide
• PubChem CID: 50762879
• Molecular Formula: C29H38N4O4
• Molecular Weight: 506.65 g/mol
• Exact Mass: 506.29
• IUPAC Name: 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide
• SMILES: CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O
• InChI: InChI=1S/C29H38N4O4/c1-20(2)16-17-30-26(34)11-7-8-18-32-28(36)24-9-5-6-10-25(24)33(29(32)37)19-27(35)31-23-14-12-22(13-15-23)21(3)4/h5-6,9-10,12-15,20-21H,7-8,11,16-19H2,1-4H3,(H,30,34)(H,31,35)
• InChIKey: ZETYFKINWDHAKZ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 102.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide?

The IUPAC name of 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide (CID 50762879) is 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide.

What is the SMILES notation for 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide?

The canonical SMILES for 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide is CC(C)CCNC(=O)CCCCn1c(=O)c2ccccc2n(CC(=O)Nc2ccc(C(C)C)cc2)c1=O.

What is the InChIKey of 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide?

The InChIKey is ZETYFKINWDHAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N4O4/c1-20(2)16-17-30-26(34)11-7-8-18-32-28(36)24-9-5-6-10-25(24)33(29(32)37)19-27(35)31-23-14-12-22(13-15-23)21(3)4/h5-6,9-10,12-15,20-21H,7-8,11,16-19H2,1-4H3,(H,30,34)(H,31,35).

What are the key properties of 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide?

5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide has a molecular weight of 506.65 g/mol, XLogP of 4.26, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-dioxo-1-[2-oxo-2-(4-propan-2-ylanilino)ethyl]quinazolin-3-yl]-N-(3-methylbutyl)pentanamide is sourced from PubChem (CID 50762879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).