2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide

C24H26ClN5O6 — CID 174688957

About 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide

2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide (PubChem CID 174688957) has the molecular formula C24H26ClN5O6 and a molecular weight of 515.95 g/mol. Its IUPAC name is 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
• PubChem CID: 174688957
• Molecular Formula: C24H26ClN5O6
• Molecular Weight: 515.95 g/mol
• Exact Mass: 515.16
• IUPAC Name: 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
• SMILES: [H]/N=C(\C[C@@H](C)N)C(=O)Cn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1=O
• InChI: InChI=1S/C24H26ClN5O6/c1-13(26)8-16(27)19(31)11-30-23(33)14-6-4-5-7-18(14)29(24(30)34)12-22(32)28-17-9-15(25)20(35-2)10-21(17)36-3/h4-7,9-10,13,27H,8,11-12,26H2,1-3H3,(H,28,32)/b27-16+/t13-/m1/s1
• InChIKey: VCMNLJGZVBIAQL-SAWHOSGNSA-N
• XLogP: 1.80
• TPSA: 158.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.95
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?

The IUPAC name of 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide (CID 174688957) is 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide.

What is the SMILES notation for 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?

The canonical SMILES for 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide is [H]/N=C(\C[C@@H](C)N)C(=O)Cn1c(=O)c2ccccc2n(CC(=O)Nc2cc(Cl)c(OC)cc2OC)c1=O.

What is the InChIKey of 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?

The InChIKey is VCMNLJGZVBIAQL-SAWHOSGNSA-N. The full InChI is InChI=1S/C24H26ClN5O6/c1-13(26)8-16(27)19(31)11-30-23(33)14-6-4-5-7-18(14)29(24(30)34)12-22(32)28-17-9-15(25)20(35-2)10-21(17)36-3/h4-7,9-10,13,27H,8,11-12,26H2,1-3H3,(H,28,32)/b27-16+/t13-/m1/s1.

What are the key properties of 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide?

2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide has a molecular weight of 515.95 g/mol, XLogP of 1.80, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(5R)-5-amino-3-imino-2-oxohexyl]-2,4-dioxoquinazolin-1-yl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 174688957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).