N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide

C27H26ClN5O6 — CID 25164630

About N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide

N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide (PubChem CID 25164630) has the molecular formula C27H26ClN5O6 and a molecular weight of 551.99 g/mol. Its IUPAC name is N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide
• PubChem CID: 25164630
• Molecular Formula: C27H26ClN5O6
• Molecular Weight: 551.99 g/mol
• Exact Mass: 551.16
• IUPAC Name: N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide
• SMILES: COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCc3cccnc3)c(=O)c3ccccc32)cc1Cl
• InChI: InChI=1S/C27H26ClN5O6/c1-38-22-13-23(39-2)20(12-19(22)28)31-25(35)16-32-21-8-4-3-7-18(21)26(36)33(27(32)37)15-24(34)30-11-9-17-6-5-10-29-14-17/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,30,34)(H,31,35)
• InChIKey: IYUAPGFCPSXGDT-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 133.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.99
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide?

The IUPAC name of N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide (CID 25164630) is N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide.

What is the SMILES notation for N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide?

The canonical SMILES for N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide is COc1cc(OC)c(NC(=O)Cn2c(=O)n(CC(=O)NCCc3cccnc3)c(=O)c3ccccc32)cc1Cl.

What is the InChIKey of N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide?

The InChIKey is IYUAPGFCPSXGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5O6/c1-38-22-13-23(39-2)20(12-19(22)28)31-25(35)16-32-21-8-4-3-7-18(21)26(36)33(27(32)37)15-24(34)30-11-9-17-6-5-10-29-14-17/h3-8,10,12-14H,9,11,15-16H2,1-2H3,(H,30,34)(H,31,35).

What are the key properties of N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide?

N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide has a molecular weight of 551.99 g/mol, XLogP of 2.23, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-chloro-2,4-dimethoxyphenyl)-2-[2,4-dioxo-3-[2-oxo-2-(2-pyridin-3-ylethylamino)ethyl]quinazolin-1-yl]acetamide is sourced from PubChem (CID 25164630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).