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

C16H20F3N5O4 — CID 155852425

IUPAC6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(c2cc(OC)ncn2)Cc2cncn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5O2.C2HF3O2/c1-20-8-11-5-18(7-12-4-15-10-19(12)6-11)13-3-14(21-2)17-9-16-13;3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3;(H,6,7)
InChIKeyANEIPXYWYRDSFT-UHFFFAOYSA-N
MW403.36 g/mol
LogP1.60
Rot. Bonds4

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

6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 155852425) has the molecular formula C16H20F3N5O4 and a molecular weight of 403.36 g/mol. Its IUPAC name is 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID155852425
Molecular FormulaC16H20F3N5O4
Molecular Weight403.36 g/mol
Exact Mass403.15
IUPAC Name6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESCOCC1CN(c2cc(OC)ncn2)Cc2cncn2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N5O2.C2HF3O2/c1-20-8-11-5-18(7-12-4-15-10-19(12)6-11)13-3-14(21-2)17-9-16-13;3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3;(H,6,7)
InChIKeyANEIPXYWYRDSFT-UHFFFAOYSA-N
XLogP1.60
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.36
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[7-(6-methoxypyrimidin-4-yl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-5-yl]-N,N-dimethylmethanamine;bis(2,2,2-trifluoroacetic acid)
CID 155828613
(5aR,8aS)-7-(6-methoxypyrimidin-4-yl)-4-pyrimidin-2-yl-3,5,5a,6,8,8a-hexahydro-2H-pyrrolo[3,4-f][1,4]oxazepine;bis(2,2,2-trifluoroacetic acid)
CID 155847195
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 155860036
7-(6-Methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155860041
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
6-(Methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 131650556
8-(6-Methoxypyrimidin-4-yl)-6-(2-methylpropoxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 133139363
4-[[7-(6-Methoxypyrimidin-4-yl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]morpholine
CID 97390208
N-[[7-(cyclopropylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepin-3-yl]methyl]-6-methoxypyrimidin-4-amine
CID 97390241
7-(6-Methoxypyrimidin-4-yl)-3-(piperidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97411631
7-(6-Methoxypyrimidin-4-yl)-3-(pyrrolidin-1-ylmethyl)-5,6,8,9-tetrahydroimidazo[1,2-d][1,4]diazepine
CID 97467000
(6S)-6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97483807

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 155852425) is 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is COCC1CN(c2cc(OC)ncn2)Cc2cncn2C1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is ANEIPXYWYRDSFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2.C2HF3O2/c1-20-8-11-5-18(7-12-4-15-10-19(12)6-11)13-3-14(21-2)17-9-16-13;3-2(4,5)1(6)7/h3-4,9-11H,5-8H2,1-2H3;(H,6,7).
What are the key properties of 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 403.36 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-8-(6-methoxypyrimidin-4-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).