tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate

C23H30F3N5O2 — CID 155686634

About tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate

tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate (PubChem CID 155686634) has the molecular formula C23H30F3N5O2 and a molecular weight of 465.52 g/mol. Its IUPAC name is tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate
• PubChem CID: 155686634
• Molecular Formula: C23H30F3N5O2
• Molecular Weight: 465.52 g/mol
• Exact Mass: 465.24
• IUPAC Name: tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate
• SMILES: Cc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)OC(C)(C)C)CCC2
• InChI: InChI=1S/C23H30F3N5O2/c1-13(15-9-16(23(24,25)26)11-17(27)10-15)28-20-18-12-31(21(32)33-22(3,4)5)8-6-7-19(18)29-14(2)30-20/h9-11,13H,6-8,12,27H2,1-5H3,(H,28,29,30)/t13-/m1/s1
• InChIKey: NHLBMKYIZORBOC-CYBMUJFWSA-N
• XLogP: 5.24
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.52
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate?

The IUPAC name of tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate (CID 155686634) is tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate.

What is the SMILES notation for tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate?

The canonical SMILES for tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate is Cc1nc2c(c(N[C@H](C)c3cc(N)cc(C(F)(F)F)c3)n1)CN(C(=O)OC(C)(C)C)CCC2.

What is the InChIKey of tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate?

The InChIKey is NHLBMKYIZORBOC-CYBMUJFWSA-N. The full InChI is InChI=1S/C23H30F3N5O2/c1-13(15-9-16(23(24,25)26)11-17(27)10-15)28-20-18-12-31(21(32)33-22(3,4)5)8-6-7-19(18)29-14(2)30-20/h9-11,13H,6-8,12,27H2,1-5H3,(H,28,29,30)/t13-/m1/s1.

What are the key properties of tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate?

tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate has a molecular weight of 465.52 g/mol, XLogP of 5.24, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[(1R)-1-[3-amino-5-(trifluoromethyl)phenyl]ethyl]amino]-2-methyl-5,7,8,9-tetrahydropyrimido[5,4-c]azepine-6-carboxylate is sourced from PubChem (CID 155686634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).