N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide

C25H28N4O4 — CID 98494262

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide (PubChem CID 98494262) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide
• PubChem CID: 98494262
• Molecular Formula: C25H28N4O4
• Molecular Weight: 448.52 g/mol
• Exact Mass: 448.21
• IUPAC Name: N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide
• SMILES: Nc1c(N(Cc2ccco2)C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C25H28N4O4/c26-23-22(24(31)27-25(32)29(23)14-16-5-2-1-3-6-16)28(15-20-7-4-10-33-20)21(30)13-19-12-17-8-9-18(19)11-17/h1-7,10,17-19H,8-9,11-15,26H2,(H,27,31,32)/t17-,18-,19-/m0/s1
• InChIKey: PPZGIQMUDZNRKQ-FHWLQOOXSA-N
• XLogP: 3.12
• TPSA: 114.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.52
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide?

The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide (CID 98494262) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide.

What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide?

The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide is Nc1c(N(Cc2ccco2)C(=O)C[C@@H]2C[C@H]3CC[C@H]2C3)c(=O)[nH]c(=O)n1Cc1ccccc1.

What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide?

The InChIKey is PPZGIQMUDZNRKQ-FHWLQOOXSA-N. The full InChI is InChI=1S/C25H28N4O4/c26-23-22(24(31)27-25(32)29(23)14-16-5-2-1-3-6-16)28(15-20-7-4-10-33-20)21(30)13-19-12-17-8-9-18(19)11-17/h1-7,10,17-19H,8-9,11-15,26H2,(H,27,31,32)/t17-,18-,19-/m0/s1.

What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide?

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide has a molecular weight of 448.52 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(furan-2-ylmethyl)acetamide is sourced from PubChem (CID 98494262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).