3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide

C28H36N4O3 — CID 166707524

About 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide

3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 166707524) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
• PubChem CID: 166707524
• Molecular Formula: C28H36N4O3
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.28
• IUPAC Name: 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide
• SMILES: CCC1(C)CC(=O)N([C@H](CCOC)c2cccc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C)c2)C(N)=N1
• InChI: InChI=1S/C28H36N4O3/c1-5-28(3)17-24(33)32(27(29)31-28)23(13-14-35-4)20-10-8-11-21(16-20)26(34)30-25-18(2)15-19-9-6-7-12-22(19)25/h6-12,16,18,23,25H,5,13-15,17H2,1-4H3,(H2,29,31)(H,30,34)/t18-,23+,25-,28?/m0/s1
• InChIKey: CEBQIQGKKBTBMF-QRNPJTAFSA-N
• XLogP: 4.14
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide?

The IUPAC name of 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide (CID 166707524) is 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide.

What is the SMILES notation for 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide?

The canonical SMILES for 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide is CCC1(C)CC(=O)N([C@H](CCOC)c2cccc(C(=O)N[C@@H]3c4ccccc4C[C@@H]3C)c2)C(N)=N1.

What is the InChIKey of 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide?

The InChIKey is CEBQIQGKKBTBMF-QRNPJTAFSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-5-28(3)17-24(33)32(27(29)31-28)23(13-14-35-4)20-10-8-11-21(16-20)26(34)30-25-18(2)15-19-9-6-7-12-22(19)25/h6-12,16,18,23,25H,5,13-15,17H2,1-4H3,(H2,29,31)(H,30,34)/t18-,23+,25-,28?/m0/s1.

What are the key properties of 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide?

3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 476.62 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2-amino-4-ethyl-4-methyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 166707524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).