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

C21H22N6O3 — CID 70703564

IUPAC1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)c1C
InChIInChI=1S/C21H22N6O3/c1-14-15(2)27(12-24-14)20-10-19(22-11-23-20)25-5-7-26(8-6-25)21(28)16-3-4-17-18(9-16)30-13-29-17/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyWYIZFAWAOZMELW-UHFFFAOYSA-N
MW406.45 g/mol
LogP1.97
Rot. Bonds3

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

1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 70703564) has the molecular formula C21H22N6O3 and a molecular weight of 406.45 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID70703564
Molecular FormulaC21H22N6O3
Molecular Weight406.45 g/mol
Exact Mass406.18
IUPAC Name1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCc1ncn(-c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)c1C
InChIInChI=1S/C21H22N6O3/c1-14-15(2)27(12-24-14)20-10-19(22-11-23-20)25-5-7-26(8-6-25)21(28)16-3-4-17-18(9-16)30-13-29-17/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyWYIZFAWAOZMELW-UHFFFAOYSA-N
XLogP1.97
TPSA85.61 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70704069
(4-bromophenyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345630
1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703906
[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-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(4-nitrophenyl)methanone
CID 122345636
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(furan-2-yl)methanone
CID 70703030
(5-bromo-3-pyridinyl)-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122345408
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
CID 122345385
[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 122345477
2-(1,3-benzodioxol-5-yl)-1-[4-[6-(4,5-dimethylimidazol-1-yl)-2-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 122345139
1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309338

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 70703564) is 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is Cc1ncn(-c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)c1C.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is WYIZFAWAOZMELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O3/c1-14-15(2)27(12-24-14)20-10-19(22-11-23-20)25-5-7-26(8-6-25)21(28)16-3-4-17-18(9-16)30-13-29-17/h3-4,9-12H,5-8,13H2,1-2H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 406.45 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 70703564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).