7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

C20H19F3N4O2S — CID 118745382

IUPAC7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)nc1
InChIInChI=1S/C18H18N4S.C2HF3O2/c1-2-7-19-15(3-1)11-22-8-4-16-17(5-9-22)20-13-21-18(16)14-6-10-23-12-14;3-2(4,5)1(6)7/h1-3,6-7,10,12-13H,4-5,8-9,11H2;(H,6,7)
InChIKeyBESFHVOHHGALSZ-UHFFFAOYSA-N
MW436.46 g/mol
LogP3.83
Rot. Bonds3

About 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid

7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (PubChem CID 118745382) has the molecular formula C20H19F3N4O2S and a molecular weight of 436.46 g/mol. Its IUPAC name is 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
PubChem CID118745382
Molecular FormulaC20H19F3N4O2S
Molecular Weight436.46 g/mol
Exact Mass436.12
IUPAC Name7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1ccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)nc1
InChIInChI=1S/C18H18N4S.C2HF3O2/c1-2-7-19-15(3-1)11-22-8-4-16-17(5-9-22)20-13-21-18(16)14-6-10-23-12-14;3-2(4,5)1(6)7/h1-3,6-7,10,12-13H,4-5,8-9,11H2;(H,6,7)
InChIKeyBESFHVOHHGALSZ-UHFFFAOYSA-N
XLogP3.83
TPSA79.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.46
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid (CID 118745382) is 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1ccc(CN2CCc3ncnc(-c4ccsc4)c3CC2)nc1.
What is the InChIKey of 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
The InChIKey is BESFHVOHHGALSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S.C2HF3O2/c1-2-7-19-15(3-1)11-22-8-4-16-17(5-9-22)20-13-21-18(16)14-6-10-23-12-14;3-2(4,5)1(6)7/h1-3,6-7,10,12-13H,4-5,8-9,11H2;(H,6,7).
What are the key properties of 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid?
7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid has a molecular weight of 436.46 g/mol, XLogP of 3.83, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(pyridin-2-ylmethyl)-4-thiophen-3-yl-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118745382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).