5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide

C29H35F3N4O5 — CID 166705946

About 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide

5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide (PubChem CID 166705946) has the molecular formula C29H35F3N4O5 and a molecular weight of 576.62 g/mol. Its IUPAC name is 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide
• PubChem CID: 166705946
• Molecular Formula: C29H35F3N4O5
• Molecular Weight: 576.62 g/mol
• Exact Mass: 576.26
• IUPAC Name: 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide
• SMILES: CCC1(CC)CC(=O)N(C(CCOC)c2ccc(C(F)(F)F)c(C(=O)N[C@@H]3c4ccccc4OC[C@H]3O)c2)C(N)=N1
• InChI: InChI=1S/C29H35F3N4O5/c1-4-28(5-2)15-24(38)36(27(33)35-28)21(12-13-40-3)17-10-11-20(29(30,31)32)19(14-17)26(39)34-25-18-8-6-7-9-23(18)41-16-22(25)37/h6-11,14,21-22,25,37H,4-5,12-13,15-16H2,1-3H3,(H2,33,35)(H,34,39)/t21?,22-,25-/m1/s1
• InChIKey: NLGPSQBGKYBUGE-HIAQKOENSA-N
• XLogP: 4.11
• TPSA: 126.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.62
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide (CID 166705946) is 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide.

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

The canonical SMILES for 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide is CCC1(CC)CC(=O)N(C(CCOC)c2ccc(C(F)(F)F)c(C(=O)N[C@@H]3c4ccccc4OC[C@H]3O)c2)C(N)=N1.

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

The InChIKey is NLGPSQBGKYBUGE-HIAQKOENSA-N. The full InChI is InChI=1S/C29H35F3N4O5/c1-4-28(5-2)15-24(38)36(27(33)35-28)21(12-13-40-3)17-10-11-20(29(30,31)32)19(14-17)26(39)34-25-18-8-6-7-9-23(18)41-16-22(25)37/h6-11,14,21-22,25,37H,4-5,12-13,15-16H2,1-3H3,(H2,33,35)(H,34,39)/t21?,22-,25-/m1/s1.

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

5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide has a molecular weight of 576.62 g/mol, XLogP of 4.11, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-(2-amino-4,4-diethyl-6-oxo-5H-pyrimidin-1-yl)-3-methoxypropyl]-N-[(3S,4R)-3-hydroxy-3,4-dihydro-2H-chromen-4-yl]-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 166705946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).