[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

C21H21F3N6O2 — CID 122345477

IUPAC[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)ncn2)c1C
InChIInChI=1S/C21H21F3N6O2/c1-14-15(2)30(13-27-14)19-11-18(25-12-26-19)28-6-8-29(9-7-28)20(31)16-4-3-5-17(10-16)32-21(22,23)24/h3-5,10-13H,6-9H2,1-2H3
InChIKeyNFJGXFLMAMBJRK-UHFFFAOYSA-N
MW446.43 g/mol
LogP3.14
Rot. Bonds4

About [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone

[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (PubChem CID 122345477) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
PubChem CID122345477
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Name[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)ncn2)c1C
InChIInChI=1S/C21H21F3N6O2/c1-14-15(2)30(13-27-14)19-11-18(25-12-26-19)28-6-8-29(9-7-28)20(31)16-4-3-5-17(10-16)32-21(22,23)24/h3-5,10-13H,6-9H2,1-2H3
InChIKeyNFJGXFLMAMBJRK-UHFFFAOYSA-N
XLogP3.14
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 122345134
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 122345337
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-ethylphenyl)methanone
CID 56922533
(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345630
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 56923292
1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703564
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 70703030
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 70703532
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122345636
(3-methoxyphenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108755288
4-(4,5-dimethylimidazol-1-yl)-6-[4-[2-(trifluoromethoxy)phenyl]sulfonylpiperazin-1-yl]pyrimidine
CID 122345592
(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345408

Frequently Asked Questions

What is the IUPAC name of [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The IUPAC name of [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone (CID 122345477) is [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone.
What is the SMILES notation for [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The canonical SMILES for [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is Cc1ncn(-c2cc(N3CCN(C(=O)c4cccc(OC(F)(F)F)c4)CC3)ncn2)c1C.
What is the InChIKey of [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
The InChIKey is NFJGXFLMAMBJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-14-15(2)30(13-27-14)19-11-18(25-12-26-19)28-6-8-29(9-7-28)20(31)16-4-3-5-17(10-16)32-21(22,23)24/h3-5,10-13H,6-9H2,1-2H3.
What are the key properties of [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone?
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone has a molecular weight of 446.43 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone is sourced from PubChem (CID 122345477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).