N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

C26H31ClN4O9 — CID 155317277

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (PubChem CID 155317277) has the molecular formula C26H31ClN4O9 and a molecular weight of 579.01 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
• PubChem CID: 155317277
• Molecular Formula: C26H31ClN4O9
• Molecular Weight: 579.01 g/mol
• Exact Mass: 578.18
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide
• SMILES: COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCOCCOCCO)c(=O)c3ccccc32)cc1Cl
• InChI: InChI=1S/C26H31ClN4O9/c1-37-21-14-22(38-2)19(13-18(21)27)29-24(34)16-30-20-6-4-3-5-17(20)25(35)31(26(30)36)15-23(33)28-7-9-39-11-12-40-10-8-32/h3-6,13-14,32H,7-12,15-16H2,1-2H3,(H,28,33)(H,29,34)
• InChIKey: BTYSUGIUDFZKOL-UHFFFAOYSA-N
• XLogP: 0.61
• TPSA: 159.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.01
LogP ≤ 5	0.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide (CID 155317277) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCOCCOCCO)c(=O)c3ccccc32)cc1Cl.

What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

The InChIKey is BTYSUGIUDFZKOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31ClN4O9/c1-37-21-14-22(38-2)19(13-18(21)27)29-24(34)16-30-20-6-4-3-5-17(20)25(35)31(26(30)36)15-23(33)28-7-9-39-11-12-40-10-8-32/h3-6,13-14,32H,7-12,15-16H2,1-2H3,(H,28,33)(H,29,34).

What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide?

N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide has a molecular weight of 579.01 g/mol, XLogP of 0.61, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[3-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethylamino]-2-oxoethyl]-2,4-dioxoquinazolin-1-yl]acetamide is sourced from PubChem (CID 155317277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).