3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide

C28H36N4O2 — CID 166705628

About 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide (PubChem CID 166705628) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide.

Molecular Properties

• Compound Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
• PubChem CID: 166705628
• Molecular Formula: C28H36N4O2
• Molecular Weight: 460.62 g/mol
• Exact Mass: 460.28
• IUPAC Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide
• SMILES: CCCC(c1cccc(C(=O)N[C@H]2CCc3ccccc32)c1)N1C(=O)CC(CC)(CC)N=C1N
• InChI: InChI=1S/C28H36N4O2/c1-4-10-24(32-25(33)18-28(5-2,6-3)31-27(32)29)20-12-9-13-21(17-20)26(34)30-23-16-15-19-11-7-8-14-22(19)23/h7-9,11-14,17,23-24H,4-6,10,15-16,18H2,1-3H3,(H2,29,31)(H,30,34)/t23-,24?/m0/s1
• InChIKey: OOKVTZRVOWSAOD-UXMRNZNESA-N
• XLogP: 5.05
• TPSA: 87.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.62
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide (CID 166705628) is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide.

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

The canonical SMILES for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide is CCCC(c1cccc(C(=O)N[C@H]2CCc3ccccc32)c1)N1C(=O)CC(CC)(CC)N=C1N.

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

The InChIKey is OOKVTZRVOWSAOD-UXMRNZNESA-N. The full InChI is InChI=1S/C28H36N4O2/c1-4-10-24(32-25(33)18-28(5-2,6-3)31-27(32)29)20-12-9-13-21(17-20)26(34)30-23-16-15-19-11-7-8-14-22(19)23/h7-9,11-14,17,23-24H,4-6,10,15-16,18H2,1-3H3,(H2,29,31)(H,30,34)/t23-,24?/m0/s1.

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

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide has a molecular weight of 460.62 g/mol, XLogP of 5.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)butyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]benzamide is sourced from PubChem (CID 166705628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).