2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid

C27H26ClF3N6O5 — CID 68669210

About 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid

2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid (PubChem CID 68669210) has the molecular formula C27H26ClF3N6O5 and a molecular weight of 606.99 g/mol. Its IUPAC name is 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid
• PubChem CID: 68669210
• Molecular Formula: C27H26ClF3N6O5
• Molecular Weight: 606.99 g/mol
• Exact Mass: 606.16
• IUPAC Name: 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid
• SMILES: O=C(NCCN(CCO)C(=O)O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1
• InChI: InChI=1S/C27H26ClF3N6O5/c28-21-14-18(4-5-22(21)42-19-3-1-2-17(13-19)27(29,30)31)36-24-20-12-16(6-7-32-23(20)34-15-35-24)25(39)33-8-9-37(10-11-38)26(40)41/h1-5,12-15,38H,6-11H2,(H,33,39)(H,40,41)(H2,32,34,35,36)
• InChIKey: ZIJYHLZFEZLLGG-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 148.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.99
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid?

The IUPAC name of 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid (CID 68669210) is 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid.

What is the SMILES notation for 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid?

The canonical SMILES for 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid is O=C(NCCN(CCO)C(=O)O)C1=Cc2c(ncnc2Nc2ccc(Oc3cccc(C(F)(F)F)c3)c(Cl)c2)NCC1.

What is the InChIKey of 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid?

The InChIKey is ZIJYHLZFEZLLGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF3N6O5/c28-21-14-18(4-5-22(21)42-19-3-1-2-17(13-19)27(29,30)31)36-24-20-12-16(6-7-32-23(20)34-15-35-24)25(39)33-8-9-37(10-11-38)26(40)41/h1-5,12-15,38H,6-11H2,(H,33,39)(H,40,41)(H2,32,34,35,36).

What are the key properties of 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid?

2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid has a molecular weight of 606.99 g/mol, XLogP of 4.97, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carbonyl]amino]ethyl-(2-hydroxyethyl)carbamic acid is sourced from PubChem (CID 68669210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).