3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

C17H21F3N6O3 — CID 118742607

IUPAC3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCn3nnc(COCC4CC4)c3C2)nc1
InChIInChI=1S/C15H20N6O.C2HF3O2/c1-5-16-15(17-6-1)20-7-2-8-21-14(9-20)13(18-19-21)11-22-10-12-3-4-12;3-2(4,5)1(6)7/h1,5-6,12H,2-4,7-11H2;(H,6,7)
InChIKeyDORGFIXQIYRMAK-UHFFFAOYSA-N
MW414.39 g/mol
LogP2.04
Rot. Bonds5

About 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid

3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (PubChem CID 118742607) has the molecular formula C17H21F3N6O3 and a molecular weight of 414.39 g/mol. Its IUPAC name is 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
PubChem CID118742607
Molecular FormulaC17H21F3N6O3
Molecular Weight414.39 g/mol
Exact Mass414.16
IUPAC Name3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.c1cnc(N2CCCn3nnc(COCC4CC4)c3C2)nc1
InChIInChI=1S/C15H20N6O.C2HF3O2/c1-5-16-15(17-6-1)20-7-2-8-21-14(9-20)13(18-19-21)11-22-10-12-3-4-12;3-2(4,5)1(6)7/h1,5-6,12H,2-4,7-11H2;(H,6,7)
InChIKeyDORGFIXQIYRMAK-UHFFFAOYSA-N
XLogP2.04
TPSA106.26 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol
CID 97517026
3-(Cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97519075
2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]ethanol;2,2,2-trifluoroacetic acid
CID 118742626
2-[[8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-1-yl]methoxy]-N,N-dimethylethanamine;2,2,2-trifluoroacetic acid
CID 118743123
1-(cyclopropylmethoxymethyl)-7-[(1-methylpyrazol-4-yl)methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine;2,2,2-trifluoroacetic acid
CID 118743392
8-[(1-Methylpyrazol-4-yl)methyl]-1-(propan-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 118743397
N-[[5-(cyclopropylmethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl]methyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
CID 118744510
1-(Cyclopropylmethoxymethyl)-8-(5-fluoropyrimidin-2-yl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine
CID 97405884
6-(Cyclopropylmethoxymethyl)-8-pyrimidin-2-yl-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid
CID 155850763
N,N-dimethyl-2-[(5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]acetamide
CID 97410134
2-[(5-Pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-3-yl)methoxy]-1-pyrrolidin-1-ylethanone
CID 97405231
5-Pyrimidin-2-yl-3-(2-pyrrolidin-1-ylethoxymethyl)-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine
CID 97413552

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid (CID 118742607) is 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.c1cnc(N2CCCn3nnc(COCC4CC4)c3C2)nc1.
What is the InChIKey of 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
The InChIKey is DORGFIXQIYRMAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N6O.C2HF3O2/c1-5-16-15(17-6-1)20-7-2-8-21-14(9-20)13(18-19-21)11-22-10-12-3-4-12;3-2(4,5)1(6)7/h1,5-6,12H,2-4,7-11H2;(H,6,7).
What are the key properties of 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid?
3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid has a molecular weight of 414.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethoxymethyl)-5-pyrimidin-2-yl-4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).