4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide

C28H32N6O4 — CID 21022333

About 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide

4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide (PubChem CID 21022333) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide
• PubChem CID: 21022333
• Molecular Formula: C28H32N6O4
• Molecular Weight: 516.60 g/mol
• Exact Mass: 516.25
• IUPAC Name: 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide
• SMILES: CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(NC(C)=O)cc1
• InChI: InChI=1S/C28H32N6O4/c1-4-23(33(16-8-15-29)27(36)21-11-13-22(14-12-21)30-19(3)35)25-31-26-24(18(2)32-38-26)28(37)34(25)17-20-9-6-5-7-10-20/h5-7,9-14,23H,4,8,15-17,29H2,1-3H3,(H,30,35)
• InChIKey: UEZRQPNHVCJBTK-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 136.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.60
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide?

The IUPAC name of 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide (CID 21022333) is 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide.

What is the SMILES notation for 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide?

The canonical SMILES for 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide is CCC(c1nc2onc(C)c2c(=O)n1Cc1ccccc1)N(CCCN)C(=O)c1ccc(NC(C)=O)cc1.

What is the InChIKey of 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide?

The InChIKey is UEZRQPNHVCJBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-4-23(33(16-8-15-29)27(36)21-11-13-22(14-12-21)30-19(3)35)25-31-26-24(18(2)32-38-26)28(37)34(25)17-20-9-6-5-7-10-20/h5-7,9-14,23H,4,8,15-17,29H2,1-3H3,(H,30,35).

What are the key properties of 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide?

4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide has a molecular weight of 516.60 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-acetamido-N-(3-aminopropyl)-N-[1-(5-benzyl-3-methyl-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-6-yl)propyl]benzamide is sourced from PubChem (CID 21022333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).