[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

C28H36N4O6 — CID 24687772

About [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (PubChem CID 24687772) has the molecular formula C28H36N4O6 and a molecular weight of 524.62 g/mol. Its IUPAC name is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

Molecular Properties

• Compound Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
• PubChem CID: 24687772
• Molecular Formula: C28H36N4O6
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.26
• IUPAC Name: [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate
• SMILES: CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
• InChI: InChI=1S/C28H36N4O6/c1-17(2)13-31(22-23(29)32(26(36)30-24(22)34)14-18-6-4-3-5-7-18)21(33)15-38-25(35)27-9-19-8-20(10-27)12-28(37,11-19)16-27/h3-7,17,19-20,37H,8-16,29H2,1-2H3,(H,30,34,36)
• InChIKey: XWTLXQNAHYMVTP-UHFFFAOYSA-N
• XLogP: 2.03
• TPSA: 147.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	2.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?

The IUPAC name of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate (CID 24687772) is [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate.

What is the SMILES notation for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?

The canonical SMILES for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is CC(C)CN(C(=O)COC(=O)C12CC3CC(CC(O)(C3)C1)C2)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.

What is the InChIKey of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?

The InChIKey is XWTLXQNAHYMVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O6/c1-17(2)13-31(22-23(29)32(26(36)30-24(22)34)14-18-6-4-3-5-7-18)21(33)15-38-25(35)27-9-19-8-20(10-27)12-28(37,11-19)16-27/h3-7,17,19-20,37H,8-16,29H2,1-2H3,(H,30,34,36).

What are the key properties of [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate?

[2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate has a molecular weight of 524.62 g/mol, XLogP of 2.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxyadamantane-1-carboxylate is sourced from PubChem (CID 24687772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).