2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

C25H26F3N3O — CID 134788923

IUPAC2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H26F3N3O/c1-3-23-29-22-13-15-31(16-17-4-8-19(9-5-17)25(26,27)28)14-12-21(22)24(30-23)18-6-10-20(32-2)11-7-18/h4-11H,3,12-16H2,1-2H3
InChIKeyDYYFBFWMMORWSK-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.33
Rot. Bonds5

About 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine

2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (PubChem CID 134788923) has the molecular formula C25H26F3N3O and a molecular weight of 441.50 g/mol. Its IUPAC name is 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.

Molecular Properties

Compound Name2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
PubChem CID134788923
Molecular FormulaC25H26F3N3O
Molecular Weight441.50 g/mol
Exact Mass441.20
IUPAC Name2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine
SMILESCCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2
InChIInChI=1S/C25H26F3N3O/c1-3-23-29-22-13-15-31(16-17-4-8-19(9-5-17)25(26,27)28)14-12-21(22)24(30-23)18-6-10-20(32-2)11-7-18/h4-11H,3,12-16H2,1-2H3
InChIKeyDYYFBFWMMORWSK-UHFFFAOYSA-N
XLogP5.33
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The IUPAC name of 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine (CID 134788923) is 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine.
What is the SMILES notation for 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The canonical SMILES for 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is CCc1nc2c(c(-c3ccc(OC)cc3)n1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2.
What is the InChIKey of 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
The InChIKey is DYYFBFWMMORWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F3N3O/c1-3-23-29-22-13-15-31(16-17-4-8-19(9-5-17)25(26,27)28)14-12-21(22)24(30-23)18-6-10-20(32-2)11-7-18/h4-11H,3,12-16H2,1-2H3.
What are the key properties of 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine?
2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine has a molecular weight of 441.50 g/mol, XLogP of 5.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-methoxyphenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepine is sourced from PubChem (CID 134788923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).