3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid

C16H16F3N7O2 — CID 118742810

IUPAC3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESCn1nc(Cn2ccnc2)c2c1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N7.C2HF3O2/c1-19-13-9-21(14-16-3-2-4-17-14)7-11(13)12(18-19)8-20-6-5-15-10-20;3-2(4,5)1(6)7/h2-6,10H,7-9H2,1H3;(H,6,7)
InChIKeySWMMTLMTXQECPU-UHFFFAOYSA-N
MW395.35 g/mol
LogP1.61
Rot. Bonds3

About 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid

3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (PubChem CID 118742810) has the molecular formula C16H16F3N7O2 and a molecular weight of 395.35 g/mol. Its IUPAC name is 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
PubChem CID118742810
Molecular FormulaC16H16F3N7O2
Molecular Weight395.35 g/mol
Exact Mass395.13
IUPAC Name3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid
SMILESCn1nc(Cn2ccnc2)c2c1CN(c1ncccn1)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C14H15N7.C2HF3O2/c1-19-13-9-21(14-16-3-2-4-17-14)7-11(13)12(18-19)8-20-6-5-15-10-20;3-2(4,5)1(6)7/h2-6,10H,7-9H2,1H3;(H,6,7)
InChIKeySWMMTLMTXQECPU-UHFFFAOYSA-N
XLogP1.61
TPSA101.96 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.35
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid (CID 118742810) is 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is Cn1nc(Cn2ccnc2)c2c1CN(c1ncccn1)C2.O=C(O)C(F)(F)F.
What is the InChIKey of 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
The InChIKey is SWMMTLMTXQECPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N7.C2HF3O2/c1-19-13-9-21(14-16-3-2-4-17-14)7-11(13)12(18-19)8-20-6-5-15-10-20;3-2(4,5)1(6)7/h2-6,10H,7-9H2,1H3;(H,6,7).
What are the key properties of 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid?
3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid has a molecular weight of 395.35 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(imidazol-1-ylmethyl)-1-methyl-5-pyrimidin-2-yl-4,6-dihydropyrrolo[3,4-d]pyrazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118742810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).