7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C16H24F3N3O4 — CID 118744492

IUPAC7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCc2ncnc(OC(C)C)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-11(2)19-14-12-4-6-17(8-9-18-3)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;(H,6,7)
InChIKeyJARDOZQHVJZMDT-UHFFFAOYSA-N
MW379.38 g/mol
LogP1.94
Rot. Bonds5

About 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118744492) has the molecular formula C16H24F3N3O4 and a molecular weight of 379.38 g/mol. Its IUPAC name is 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118744492
Molecular FormulaC16H24F3N3O4
Molecular Weight379.38 g/mol
Exact Mass379.17
IUPAC Name7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESCOCCN1CCc2ncnc(OC(C)C)c2CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H23N3O2.C2HF3O2/c1-11(2)19-14-12-4-6-17(8-9-18-3)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;(H,6,7)
InChIKeyJARDOZQHVJZMDT-UHFFFAOYSA-N
XLogP1.94
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118744492) is 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is COCCN1CCc2ncnc(OC(C)C)c2CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is JARDOZQHVJZMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2.C2HF3O2/c1-11(2)19-14-12-4-6-17(8-9-18-3)7-5-13(12)15-10-16-14;3-2(4,5)1(6)7/h10-11H,4-9H2,1-3H3;(H,6,7).
What are the key properties of 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 379.38 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methoxyethyl)-4-propan-2-yloxy-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).