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

C21H21N5O3 — CID 122341987

IUPAC2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C21H21N5O3/c27-21(18-14-28-16-5-1-2-6-17(16)29-18)26-11-9-25(10-12-26)20-13-19(22-15-23-20)24-7-3-4-8-24/h1-8,13,15,18H,9-12,14H2
InChIKeyBYNKICABDZDXMW-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.76
Rot. Bonds3

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

2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 122341987) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID122341987
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(C1COc2ccccc2O1)N1CCN(c2cc(-n3cccc3)ncn2)CC1
InChIInChI=1S/C21H21N5O3/c27-21(18-14-28-16-5-1-2-6-17(16)29-18)26-11-9-25(10-12-26)20-13-19(22-15-23-20)24-7-3-4-8-24/h1-8,13,15,18H,9-12,14H2
InChIKeyBYNKICABDZDXMW-UHFFFAOYSA-N
XLogP1.76
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-pyrazin-2-ylpiperazin-1-yl)methanone
CID 94014553
cyclopropyl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 71800031
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 755163
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-[4-(6-imidazol-1-ylpyridazin-3-yl)piperazin-1-yl]methanone
CID 95368525
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 122337733
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778831
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-pyrrolidin-1-ylmethanone
CID 778829
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-(4-hydroxyphenyl)piperazin-1-yl]methanone
CID 78777489
2,3-dihydro-1,4-benzodioxin-3-yl-[4-[6-[4-(2-hydroxyethyl)piperazin-1-yl]pyridazin-3-yl]piperazin-1-yl]methanone
CID 122336682
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(2-methyl-6-phenoxypyrimidin-4-yl)piperazin-1-yl]methanone
CID 122332546
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 3147861

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 122341987) is 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(C1COc2ccccc2O1)N1CCN(c2cc(-n3cccc3)ncn2)CC1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is BYNKICABDZDXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c27-21(18-14-28-16-5-1-2-6-17(16)29-18)26-11-9-25(10-12-26)20-13-19(22-15-23-20)24-7-3-4-8-24/h1-8,13,15,18H,9-12,14H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 391.43 g/mol, XLogP of 1.76, 3 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-(6-pyrrol-1-ylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 122341987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).