2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone

C24H24N4O4 — CID 122332546

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n1
InChIInChI=1S/C24H24N4O4/c1-17-25-22(15-23(26-17)31-18-7-3-2-4-8-18)27-11-13-28(14-12-27)24(29)21-16-30-19-9-5-6-10-20(19)32-21/h2-10,15,21H,11-14,16H2,1H3
InChIKeyBGRWGMMBKJYJJC-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.07
Rot. Bonds4

About 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122332546) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122332546
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
SMILESCc1nc(Oc2ccccc2)cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n1
InChIInChI=1S/C24H24N4O4/c1-17-25-22(15-23(26-17)31-18-7-3-2-4-8-18)27-11-13-28(14-12-27)24(29)21-16-30-19-9-5-6-10-20(19)32-21/h2-10,15,21H,11-14,16H2,1H3
InChIKeyBGRWGMMBKJYJJC-UHFFFAOYSA-N
XLogP3.07
TPSA77.02 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337733
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2,6-dimethylpyrimidin-4-yl)oxypiperidin-1-yl]methanone
CID 121017914
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 18111062
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[2-(ethylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]methanone
CID 122351076
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 122332488
(5-methyl-1,2-oxazol-3-yl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332554
(4-methoxyphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 42473413
[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]-(1,2-oxazol-5-yl)methanone
CID 122332504
(2,4-dimethylphenyl)-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 121035088

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone (CID 122332546) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone is Cc1nc(Oc2ccccc2)cc(N2CCN(C(=O)C3COc4ccccc4O3)CC2)n1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is BGRWGMMBKJYJJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O4/c1-17-25-22(15-23(26-17)31-18-7-3-2-4-8-18)27-11-13-28(14-12-27)24(29)21-16-30-19-9-5-6-10-20(19)32-21/h2-10,15,21H,11-14,16H2,1H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 432.48 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122332546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).