ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

C14H22F3N3O3 — CID 52521240

About ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate

ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 52521240) has the molecular formula C14H22F3N3O3 and a molecular weight of 337.34 g/mol. Its IUPAC name is ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• PubChem CID: 52521240
• Molecular Formula: C14H22F3N3O3
• Molecular Weight: 337.34 g/mol
• Exact Mass: 337.16
• IUPAC Name: ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate
• SMILES: CCCN(CC1=C(C(=O)OCC)[C@H](C)NC(=O)N1)CC(F)(F)F
• InChI: InChI=1S/C14H22F3N3O3/c1-4-6-20(8-14(15,16)17)7-10-11(12(21)23-5-2)9(3)18-13(22)19-10/h9H,4-8H2,1-3H3,(H2,18,19,22)/t9-/m0/s1
• InChIKey: BYUINKMYFITCSJ-VIFPVBQESA-N
• XLogP: 1.78
• TPSA: 70.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.34
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The IUPAC name of ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate (CID 52521240) is ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The canonical SMILES for ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is CCCN(CC1=C(C(=O)OCC)[C@H](C)NC(=O)N1)CC(F)(F)F.

What is the InChIKey of ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

The InChIKey is BYUINKMYFITCSJ-VIFPVBQESA-N. The full InChI is InChI=1S/C14H22F3N3O3/c1-4-6-20(8-14(15,16)17)7-10-11(12(21)23-5-2)9(3)18-13(22)19-10/h9H,4-8H2,1-3H3,(H2,18,19,22)/t9-/m0/s1.

What are the key properties of ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate?

ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 337.34 g/mol, XLogP of 1.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-4-methyl-2-oxo-6-[[propyl(2,2,2-trifluoroethyl)amino]methyl]-3,4-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 52521240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).