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

C26H36F3N5O4 — CID 98388290

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

ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (PubChem CID 98388290) has the molecular formula C26H36F3N5O4 and a molecular weight of 539.60 g/mol. Its IUPAC name is ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• PubChem CID: 98388290
• Molecular Formula: C26H36F3N5O4
• Molecular Weight: 539.60 g/mol
• Exact Mass: 539.27
• IUPAC Name: ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate
• SMILES: CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C(F)(F)F
• InChI: InChI=1S/C26H36F3N5O4/c1-6-38-22(35)20-19(16-33-12-9-13-34(15-14-33)24(37)31-25(2,3)4)32(5)23(36)30-21(20)17-10-7-8-11-18(17)26(27,28)29/h7-8,10-11,21H,6,9,12-16H2,1-5H3,(H,30,36)(H,31,37)/t21-/m1/s1
• InChIKey: VWQDBIUJRAVRTP-OAQYLSRUSA-N
• XLogP: 3.73
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.60
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate (CID 98388290) is ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-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-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is CCOC(=O)C1=C(CN2CCCN(C(=O)NC(C)(C)C)CC2)N(C)C(=O)N[C@@H]1c1ccccc1C(F)(F)F.

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

The InChIKey is VWQDBIUJRAVRTP-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H36F3N5O4/c1-6-38-22(35)20-19(16-33-12-9-13-34(15-14-33)24(37)31-25(2,3)4)32(5)23(36)30-21(20)17-10-7-8-11-18(17)26(27,28)29/h7-8,10-11,21H,6,9,12-16H2,1-5H3,(H,30,36)(H,31,37)/t21-/m1/s1.

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

ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate has a molecular weight of 539.60 g/mol, XLogP of 3.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-4-[[4-(tert-butylcarbamoyl)-1,4-diazepan-1-yl]methyl]-3-methyl-2-oxo-6-[2-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 98388290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).