1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

C18H21N5O3 — CID 112858519

IUPAC1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1
InChIInChI=1S/C18H21N5O3/c1-13(24)22-4-6-23(7-5-22)18-11-17(19-12-20-18)21-14-2-3-15-16(10-14)26-9-8-25-15/h2-3,10-12H,4-9H2,1H3,(H,19,20,21)
InChIKeyLJPLHZBIOPXKLB-UHFFFAOYSA-N
MW355.40 g/mol
LogP1.66
Rot. Bonds3

About 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112858519) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112858519
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1
InChIInChI=1S/C18H21N5O3/c1-13(24)22-4-6-23(7-5-22)18-11-17(19-12-20-18)21-14-2-3-15-16(10-14)26-9-8-25-15/h2-3,10-12H,4-9H2,1H3,(H,19,20,21)
InChIKeyLJPLHZBIOPXKLB-UHFFFAOYSA-N
XLogP1.66
TPSA79.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

1-[4-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858450
1-[4-[6-(3-bromoanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858514
1-[4-[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]piperazin-1-yl]ethanone
CID 112915089
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345219
1-[6-(1,3-benzodioxol-5-ylamino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192820
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-[4-[(1S)-1-(4-fluorophenyl)ethyl]piperazin-1-yl]pyrimidin-4-amine
CID 68880108
1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866685
1-[4-[6-(4-ethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858484
N-(1,3-benzodioxol-5-yl)-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidin-4-amine
CID 112863347
N-(1,3-benzodioxol-5-yl)-6-[4-(4-fluorophenyl)piperazin-1-yl]pyrimidin-4-amine
CID 112862343
4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345832
1-[4-[6-(2,4-dimethylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858448

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112858519) is 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(Nc3ccc4c(c3)OCCO4)ncn2)CC1.
What is the InChIKey of 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is LJPLHZBIOPXKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-13(24)22-4-6-23(7-5-22)18-11-17(19-12-20-18)21-14-2-3-15-16(10-14)26-9-8-25-15/h2-3,10-12H,4-9H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 355.40 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112858519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).