4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)

C20H22F6N4O4 — CID 118746439

IUPAC4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1ncnc2c1CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4.2C2HF3O2/c1-2-15-14-6-9-20(10-7-16(14)19-12-18-15)11-13-5-3-4-8-17-13;2*3-2(4,5)1(6)7/h3-5,8,12H,2,6-7,9-11H2,1H3;2*(H,6,7)
InChIKeyBAFFDJGAOBLRKF-UHFFFAOYSA-N
MW496.41 g/mol
LogP3.30
Rot. Bonds3

About 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)

4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746439) has the molecular formula C20H22F6N4O4 and a molecular weight of 496.41 g/mol. Its IUPAC name is 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746439
Molecular FormulaC20H22F6N4O4
Molecular Weight496.41 g/mol
Exact Mass496.15
IUPAC Name4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESCCc1ncnc2c1CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H20N4.2C2HF3O2/c1-2-15-14-6-9-20(10-7-16(14)19-12-18-15)11-13-5-3-4-8-17-13;2*3-2(4,5)1(6)7/h3-5,8,12H,2,6-7,9-11H2,1H3;2*(H,6,7)
InChIKeyBAFFDJGAOBLRKF-UHFFFAOYSA-N
XLogP3.30
TPSA116.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.41
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (CID 118746439) is 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is CCc1ncnc2c1CCN(Cc1ccccn1)CC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BAFFDJGAOBLRKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4.2C2HF3O2/c1-2-15-14-6-9-20(10-7-16(14)19-12-18-15)11-13-5-3-4-8-17-13;2*3-2(4,5)1(6)7/h3-5,8,12H,2,6-7,9-11H2,1H3;2*(H,6,7).
What are the key properties of 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 496.41 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).