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

C21H28F3N5O4 — CID 155844735

IUPAC6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC2CN(CC3CCOCC3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-15-2-5-21-19(22-15)26-13-17-10-23(9-16-3-6-25-7-4-16)12-18-8-20-14-24(18)11-17;3-2(4,5)1(6)7/h2,5,8,14,16-17H,3-4,6-7,9-13H2,1H3;(H,6,7)
InChIKeyDPVZJWHQZXGURB-UHFFFAOYSA-N
MW471.48 g/mol
LogP2.55
Rot. Bonds5

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

6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155844735) has the molecular formula C21H28F3N5O4 and a molecular weight of 471.48 g/mol. Its IUPAC name is 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-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-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155844735
Molecular FormulaC21H28F3N5O4
Molecular Weight471.48 g/mol
Exact Mass471.21
IUPAC Name6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(OCC2CN(CC3CCOCC3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H27N5O2.C2HF3O2/c1-15-2-5-21-19(22-15)26-13-17-10-23(9-16-3-6-25-7-4-16)12-18-8-20-14-24(18)11-17;3-2(4,5)1(6)7/h2,5,8,14,16-17H,3-4,6-7,9-13H2,1H3;(H,6,7)
InChIKeyDPVZJWHQZXGURB-UHFFFAOYSA-N
XLogP2.55
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.48
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-(Cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155826227
N-[[5-(oxan-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155832527
N-[[5-(oxan-4-yl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]methyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839595
6-(Cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850763
(6S)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97487082
(6R)-8-(cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97487084
(6S)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97487296
(6R)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97487297
6-[(4-Methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 131650125
8-(Cyclobutylmethyl)-6-[(4-methylpyrimidin-2-yl)oxymethyl]-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 131653500

Frequently Asked Questions

What is the IUPAC name of 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-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-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155844735) is 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-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-(oxan-4-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-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is Cc1ccnc(OCC2CN(CC3CCOCC3)Cc3cncn3C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is DPVZJWHQZXGURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2.C2HF3O2/c1-15-2-5-21-19(22-15)26-13-17-10-23(9-16-3-6-25-7-4-16)12-18-8-20-14-24(18)11-17;3-2(4,5)1(6)7/h2,5,8,14,16-17H,3-4,6-7,9-13H2,1H3;(H,6,7).
What are the key properties of 6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-[(4-methylpyrimidin-2-yl)oxymethyl]-8-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 471.48 g/mol, XLogP of 2.55, 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-(oxan-4-ylmethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).