6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C20H22F3N5O3S — CID 155826316

IUPAC6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC2CN(Cc3cccs3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.C2HF3O2/c1-14-4-5-20-18(21-14)24-12-15-8-22(11-17-3-2-6-25-17)10-16-7-19-13-23(16)9-15;3-2(4,5)1(6)7/h2-7,13,15H,8-12H2,1H3;(H,6,7)
InChIKeyCTAJBRZSLOWMPP-UHFFFAOYSA-N
MW469.49 g/mol
LogP3.39
Rot. Bonds5

About 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155826316) has the molecular formula C20H22F3N5O3S and a molecular weight of 469.49 g/mol. Its IUPAC name is 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155826316
Molecular FormulaC20H22F3N5O3S
Molecular Weight469.49 g/mol
Exact Mass469.14
IUPAC Name6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC2CN(Cc3cccs3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H21N5OS.C2HF3O2/c1-14-4-5-20-18(21-14)24-12-15-8-22(11-17-3-2-6-25-17)10-16-7-19-13-23(16)9-15;3-2(4,5)1(6)7/h2-7,13,15H,8-12H2,1H3;(H,6,7)
InChIKeyCTAJBRZSLOWMPP-UHFFFAOYSA-N
XLogP3.39
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.49
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155826316) is 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccnc(OCC2CN(Cc3cccs3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is CTAJBRZSLOWMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5OS.C2HF3O2/c1-14-4-5-20-18(21-14)24-12-15-8-22(11-17-3-2-6-25-17)10-16-7-19-13-23(16)9-15;3-2(4,5)1(6)7/h2-7,13,15H,8-12H2,1H3;(H,6,7).
What are the key properties of 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 469.49 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(thiophen-2-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).