6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C17H22F3N5O4 — CID 155861066

IUPAC6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(c2cc(OC)ncn2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2.C2HF3O2/c1-3-22-10-12-7-19-5-4-16-14(19)9-20(8-12)13-6-15(21-2)18-11-17-13;3-2(4,5)1(6)7/h4-6,11-12H,3,7-10H2,1-2H3;(H,6,7)
InChIKeyVYGKWRGEPWFBLM-UHFFFAOYSA-N
MW417.39 g/mol
LogP1.99
Rot. Bonds5

About 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155861066) has the molecular formula C17H22F3N5O4 and a molecular weight of 417.39 g/mol. Its IUPAC name is 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155861066
Molecular FormulaC17H22F3N5O4
Molecular Weight417.39 g/mol
Exact Mass417.16
IUPAC Name6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCCOCC1CN(c2cc(OC)ncn2)Cc2nccn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H21N5O2.C2HF3O2/c1-3-22-10-12-7-19-5-4-16-14(19)9-20(8-12)13-6-15(21-2)18-11-17-13;3-2(4,5)1(6)7/h4-6,11-12H,3,7-10H2,1-2H3;(H,6,7)
InChIKeyVYGKWRGEPWFBLM-UHFFFAOYSA-N
XLogP1.99
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.39
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155861066) is 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is CCOCC1CN(c2cc(OC)ncn2)Cc2nccn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is VYGKWRGEPWFBLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2.C2HF3O2/c1-3-22-10-12-7-19-5-4-16-14(19)9-20(8-12)13-6-15(21-2)18-11-17-13;3-2(4,5)1(6)7/h4-6,11-12H,3,7-10H2,1-2H3;(H,6,7).
What are the key properties of 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 417.39 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(ethoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,2-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155861066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).