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

C28H35FN4O3 — CID 166707500

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

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide (PubChem CID 166707500) has the molecular formula C28H35FN4O3 and a molecular weight of 494.61 g/mol. Its IUPAC name is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide.

Molecular Properties

• Compound Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide
• PubChem CID: 166707500
• Molecular Formula: C28H35FN4O3
• Molecular Weight: 494.61 g/mol
• Exact Mass: 494.27
• IUPAC Name: 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide
• SMILES: CCC1(CC)CC(=O)N(C(CCOC)c2cc(F)cc(C(=O)N[C@H]3CCc4ccccc43)c2)C(N)=N1
• InChI: InChI=1S/C28H35FN4O3/c1-4-28(5-2)17-25(34)33(27(30)32-28)24(12-13-36-3)19-14-20(16-21(29)15-19)26(35)31-23-11-10-18-8-6-7-9-22(18)23/h6-9,14-16,23-24H,4-5,10-13,17H2,1-3H3,(H2,30,32)(H,31,35)/t23-,24?/m0/s1
• InChIKey: YPMGVLHVIFUXGQ-UXMRNZNESA-N
• XLogP: 4.43
• TPSA: 97.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide (CID 166707500) is 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide.

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

The canonical SMILES for 3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide is CCC1(CC)CC(=O)N(C(CCOC)c2cc(F)cc(C(=O)N[C@H]3CCc4ccccc43)c2)C(N)=N1.

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

The InChIKey is YPMGVLHVIFUXGQ-UXMRNZNESA-N. The full InChI is InChI=1S/C28H35FN4O3/c1-4-28(5-2)17-25(34)33(27(30)32-28)24(12-13-36-3)19-14-20(16-21(29)15-19)26(35)31-23-11-10-18-8-6-7-9-22(18)23/h6-9,14-16,23-24H,4-5,10-13,17H2,1-3H3,(H2,30,32)(H,31,35)/t23-,24?/m0/s1.

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

3-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide has a molecular weight of 494.61 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 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)-3-methoxypropyl]-N-[(1S)-2,3-dihydro-1H-inden-1-yl]-5-fluorobenzamide is sourced from PubChem (CID 166707500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).