ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

C24H32F3N5O4 — CID 93142300

About ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate

ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 93142300) has the molecular formula C24H32F3N5O4 and a molecular weight of 511.55 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 93142300
• Molecular Formula: C24H32F3N5O4
• Molecular Weight: 511.55 g/mol
• Exact Mass: 511.24
• IUPAC Name: ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3C(F)(F)F)NC(=O)N2C)CC1
• InChI: InChI=1S/C24H32F3N5O4/c1-4-28-22(34)32-12-8-11-31(13-14-32)15-18-19(21(33)36-5-2)20(29-23(35)30(18)3)16-9-6-7-10-17(16)24(25,26)27/h6-7,9-10,20H,4-5,8,11-15H2,1-3H3,(H,28,34)(H,29,35)/t20-/m1/s1
• InChIKey: IORUUIFPECTUIX-HXUWFJFHSA-N
• XLogP: 2.96
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.55
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The IUPAC name of ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 93142300) is ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate.

What is the SMILES notation for ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The canonical SMILES for ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCNC(=O)N1CCCN(CC2=C(C(=O)OCC)[C@@H](c3ccccc3C(F)(F)F)NC(=O)N2C)CC1.

What is the InChIKey of ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

The InChIKey is IORUUIFPECTUIX-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H32F3N5O4/c1-4-28-22(34)32-12-8-11-31(13-14-32)15-18-19(21(33)36-5-2)20(29-23(35)30(18)3)16-9-6-7-10-17(16)24(25,26)27/h6-7,9-10,20H,4-5,8,11-15H2,1-3H3,(H,28,34)(H,29,35)/t20-/m1/s1.

What are the key properties of ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate?

ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 511.55 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[4-(ethylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 93142300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).