6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione

C28H26N6O3 — CID 46595214

About 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione

6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione (PubChem CID 46595214) has the molecular formula C28H26N6O3 and a molecular weight of 494.56 g/mol. Its IUPAC name is 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione
• PubChem CID: 46595214
• Molecular Formula: C28H26N6O3
• Molecular Weight: 494.56 g/mol
• Exact Mass: 494.21
• IUPAC Name: 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione
• SMILES: Cc1ccc2nc(CN(Cc3ccccc3)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cc(=O)n2c1
• InChI: InChI=1S/C28H26N6O3/c1-19-12-13-23-30-22(14-24(35)33(23)15-19)18-32(16-20-8-4-2-5-9-20)25-26(29)34(28(37)31-27(25)36)17-21-10-6-3-7-11-21/h2-15H,16-18,29H2,1H3,(H,31,36,37)
• InChIKey: QBELHOHACFJQFJ-UHFFFAOYSA-N
• XLogP: 2.69
• TPSA: 118.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.56
LogP ≤ 5	2.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione?

The IUPAC name of 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione (CID 46595214) is 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione.

What is the SMILES notation for 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione?

The canonical SMILES for 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione is Cc1ccc2nc(CN(Cc3ccccc3)c3c(N)n(Cc4ccccc4)c(=O)[nH]c3=O)cc(=O)n2c1.

What is the InChIKey of 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione?

The InChIKey is QBELHOHACFJQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O3/c1-19-12-13-23-30-22(14-24(35)33(23)15-19)18-32(16-20-8-4-2-5-9-20)25-26(29)34(28(37)31-27(25)36)17-21-10-6-3-7-11-21/h2-15H,16-18,29H2,1H3,(H,31,36,37).

What are the key properties of 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione?

6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione has a molecular weight of 494.56 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-1-benzyl-5-[benzyl-[(7-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]amino]pyrimidine-2,4-dione is sourced from PubChem (CID 46595214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).