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

C21H26N6O3 — CID 70704069

IUPAC1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCN1CCN(c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)CC1
InChIInChI=1S/C21H26N6O3/c1-24-4-6-25(7-5-24)19-13-20(23-14-22-19)26-8-10-27(11-9-26)21(28)16-2-3-17-18(12-16)30-15-29-17/h2-3,12-14H,4-11,15H2,1H3
InChIKeyFQQIZYWHACVPTF-UHFFFAOYSA-N
MW410.48 g/mol
LogP0.92
Rot. Bonds3

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

1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (PubChem CID 70704069) has the molecular formula C21H26N6O3 and a molecular weight of 410.48 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
PubChem CID70704069
Molecular FormulaC21H26N6O3
Molecular Weight410.48 g/mol
Exact Mass410.21
IUPAC Name1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
SMILESCN1CCN(c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)CC1
InChIInChI=1S/C21H26N6O3/c1-24-4-6-25(7-5-24)19-13-20(23-14-22-19)26-8-10-27(11-9-26)21(28)16-2-3-17-18(12-16)30-15-29-17/h2-3,12-14H,4-11,15H2,1H3
InChIKeyFQQIZYWHACVPTF-UHFFFAOYSA-N
XLogP0.92
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-benzodioxol-5-yl-[4-[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703564
1,3-benzodioxol-5-yl-[4-[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 70703906
2,3-dihydro-1,4-benzodioxin-6-yl-(4-methylpiperazin-1-yl)methanone chloride
CID 53314046
1,3-benzodioxol-5-yl-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]methanone
CID 126851136
1,3-benzodioxol-5-yl-[4-(5-methyl-1,3-thiazol-2-yl)piperazin-1-yl]methanone
CID 133309338
(3-fluoro-4-methoxyphenyl)-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 122343513
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
1,3-benzodioxol-5-yl-[4-(6,7-dihydro-5H-cyclopenta[c]pyridazin-3-yl)piperazin-1-yl]methanone
CID 122281135
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]-(1,3-benzoxazol-5-yl)methanone
CID 110399436
1,3-benzodioxol-5-yl-[4-(2-propan-2-ylphenyl)piperazin-1-yl]methanone
CID 113076112
1,3-benzodioxol-5-yl-[4-[2-methyl-6-(4-methylphenoxy)pyrimidin-4-yl]piperazin-1-yl]methanone
CID 121035129

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone (CID 70704069) is 1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is CN1CCN(c2cc(N3CCN(C(=O)c4ccc5c(c4)OCO5)CC3)ncn2)CC1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
The InChIKey is FQQIZYWHACVPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O3/c1-24-4-6-25(7-5-24)19-13-20(23-14-22-19)26-8-10-27(11-9-26)21(28)16-2-3-17-18(12-16)30-15-29-17/h2-3,12-14H,4-11,15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 410.48 g/mol, XLogP of 0.92, 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-methylpiperazin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 70704069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).