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

C22H24F6N4O5 — CID 118746039

IUPAC4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCc3ncnc(C4CCOC4)c3CC2)nc1
InChIInChI=1S/C18H22N4O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,7,13-14H,4-6,8-12H2;2*(H,6,7)
InChIKeyPSGZSMHWYLUUMA-UHFFFAOYSA-N
MW538.45 g/mol
LogP3.24
Rot. Bonds3

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

4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746039) has the molecular formula C22H24F6N4O5 and a molecular weight of 538.45 g/mol. Its IUPAC name is 4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
PubChem CID118746039
Molecular FormulaC22H24F6N4O5
Molecular Weight538.45 g/mol
Exact Mass538.17
IUPAC Name4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCc3ncnc(C4CCOC4)c3CC2)nc1
InChIInChI=1S/C18H22N4O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,7,13-14H,4-6,8-12H2;2*(H,6,7)
InChIKeyPSGZSMHWYLUUMA-UHFFFAOYSA-N
XLogP3.24
TPSA125.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) (CID 118746039) is 4-(oxolan-3-yl)-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-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(CN2CCc3ncnc(C4CCOC4)c3CC2)nc1.
What is the InChIKey of 4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is PSGZSMHWYLUUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O.2C2HF3O2/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;2*3-2(4,5)1(6)7/h1-3,7,13-14H,4-6,8-12H2;2*(H,6,7).
What are the key properties of 4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid)?
4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 538.45 g/mol, XLogP of 3.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxolan-3-yl)-7-(pyridin-2-ylmethyl)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).