7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

C26H25ClF3N3O5 — CID 123982137

About 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione

7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione (PubChem CID 123982137) has the molecular formula C26H25ClF3N3O5 and a molecular weight of 551.95 g/mol. Its IUPAC name is 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione.

Molecular Properties

• Compound Name: 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
• PubChem CID: 123982137
• Molecular Formula: C26H25ClF3N3O5
• Molecular Weight: 551.95 g/mol
• Exact Mass: 551.14
• IUPAC Name: 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione
• SMILES: COc1cc(CCC2CCc3c(n(C)c(=O)n(C)c3=O)N=C2Oc2cccc(OC(F)(F)F)c2)ccc1Cl
• InChI: InChI=1S/C26H25ClF3N3O5/c1-32-22-19(24(34)33(2)25(32)35)11-10-16(9-7-15-8-12-20(27)21(13-15)36-3)23(31-22)37-17-5-4-6-18(14-17)38-26(28,29)30/h4-6,8,12-14,16H,7,9-11H2,1-3H3
• InChIKey: MFSMKGIWUUTSQM-UHFFFAOYSA-N
• XLogP: 4.95
• TPSA: 84.05 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.95
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?

The IUPAC name of 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione (CID 123982137) is 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione.

What is the SMILES notation for 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?

The canonical SMILES for 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione is COc1cc(CCC2CCc3c(n(C)c(=O)n(C)c3=O)N=C2Oc2cccc(OC(F)(F)F)c2)ccc1Cl.

What is the InChIKey of 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?

The InChIKey is MFSMKGIWUUTSQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClF3N3O5/c1-32-22-19(24(34)33(2)25(32)35)11-10-16(9-7-15-8-12-20(27)21(13-15)36-3)23(31-22)37-17-5-4-6-18(14-17)38-26(28,29)30/h4-6,8,12-14,16H,7,9-11H2,1-3H3.

What are the key properties of 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione?

7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione has a molecular weight of 551.95 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(4-chloro-3-methoxyphenyl)ethyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]-6,7-dihydro-5H-pyrimido[4,5-b]azepine-2,4-dione is sourced from PubChem (CID 123982137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).