1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one

C22H26N6O2 — CID 70703532

IUPAC1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1ncn(-c2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)ncn2)c1C
InChIInChI=1S/C22H26N6O2/c1-16-17(2)28(15-25-16)21-13-20(23-14-24-21)26-9-11-27(12-10-26)22(29)18(3)30-19-7-5-4-6-8-19/h4-8,13-15,18H,9-12H2,1-3H3
InChIKeyPMTIGWRCOITSIF-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.40
Rot. Bonds5

About 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one

1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one (PubChem CID 70703532) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
PubChem CID70703532
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
SMILESCc1ncn(-c2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)ncn2)c1C
InChIInChI=1S/C22H26N6O2/c1-16-17(2)28(15-25-16)21-13-20(23-14-24-21)26-9-11-27(12-10-26)22(29)18(3)30-19-7-5-4-6-8-19/h4-8,13-15,18H,9-12H2,1-3H3
InChIKeyPMTIGWRCOITSIF-UHFFFAOYSA-N
XLogP2.40
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one with MolForge

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Related Compounds

(2R)-2-phenoxy-1-[4-(6-piperidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 93477996
1-[4-[6-(3-methylphenyl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one
CID 50840897
2-(4-bromophenoxy)-1-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 108731933
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-methoxyethanone
CID 122345316
[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]-[3-(trifluoromethoxy)phenyl]methanone
CID 122345477
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 70703030
(2R)-2-phenoxy-1-[4-(6-pyrrolidin-1-ylpyridazin-3-yl)piperazin-1-yl]propan-1-one
CID 7292366
(2S)-2-(4-methylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 7354583
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 56923292
N-(2-chlorophenyl)-4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazine-1-carboxamide
CID 122345347
(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345630

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The IUPAC name of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one (CID 70703532) is 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one.
What is the SMILES notation for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The canonical SMILES for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one is Cc1ncn(-c2cc(N3CCN(C(=O)C(C)Oc4ccccc4)CC3)ncn2)c1C.
What is the InChIKey of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
The InChIKey is PMTIGWRCOITSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-16-17(2)28(15-25-16)21-13-20(23-14-24-21)26-9-11-27(12-10-26)22(29)18(3)30-19-7-5-4-6-8-19/h4-8,13-15,18H,9-12H2,1-3H3.
What are the key properties of 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one?
1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one has a molecular weight of 406.49 g/mol, XLogP of 2.40, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-2-phenoxypropan-1-one is sourced from PubChem (CID 70703532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).