2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide

C30H30N4O5 — CID 71602831

About 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide

2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide (PubChem CID 71602831) has the molecular formula C30H30N4O5 and a molecular weight of 526.59 g/mol. Its IUPAC name is 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
• PubChem CID: 71602831
• Molecular Formula: C30H30N4O5
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.22
• IUPAC Name: 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide
• SMILES: CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4ccc(CO)cc4)cc23)cc1
• InChI: InChI=1S/C30H30N4O5/c1-3-31-17-26(36)32-23-11-8-21(9-12-23)27-29-28(34(14-15-38-2)30(37)33-27)24-16-22(10-13-25(24)39-29)20-6-4-19(18-35)5-7-20/h4-13,16,31,35H,3,14-15,17-18H2,1-2H3,(H,32,36)
• InChIKey: XIPPDLJCYSTANM-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 118.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide?

The IUPAC name of 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide (CID 71602831) is 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide.

What is the SMILES notation for 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide?

The canonical SMILES for 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide is CCNCC(=O)Nc1ccc(-c2nc(=O)n(CCOC)c3c2oc2ccc(-c4ccc(CO)cc4)cc23)cc1.

What is the InChIKey of 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide?

The InChIKey is XIPPDLJCYSTANM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O5/c1-3-31-17-26(36)32-23-11-8-21(9-12-23)27-29-28(34(14-15-38-2)30(37)33-27)24-16-22(10-13-25(24)39-29)20-6-4-19(18-35)5-7-20/h4-13,16,31,35H,3,14-15,17-18H2,1-2H3,(H,32,36).

What are the key properties of 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide?

2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide has a molecular weight of 526.59 g/mol, XLogP of 4.16, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(ethylamino)-N-[4-[8-[4-(hydroxymethyl)phenyl]-1-(2-methoxyethyl)-2-oxo-[1]benzofuro[3,2-d]pyrimidin-4-yl]phenyl]acetamide is sourced from PubChem (CID 71602831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).