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

C20H18N4O3 — CID 112866685

IUPAC1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C20H18N4O3/c1-13(25)14-2-4-15(5-3-14)23-19-11-20(22-12-21-19)24-16-6-7-17-18(10-16)27-9-8-26-17/h2-7,10-12H,8-9H2,1H3,(H2,21,22,23,24)
InChIKeyOTJPVHWVHLOARG-UHFFFAOYSA-N
MW362.39 g/mol
LogP3.94
Rot. Bonds5

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

1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone (PubChem CID 112866685) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
PubChem CID112866685
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
SMILESCC(=O)c1ccc(Nc2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C20H18N4O3/c1-13(25)14-2-4-15(5-3-14)23-19-11-20(22-12-21-19)24-16-6-7-17-18(10-16)27-9-8-26-17/h2-7,10-12H,8-9H2,1H3,(H2,21,22,23,24)
InChIKeyOTJPVHWVHLOARG-UHFFFAOYSA-N
XLogP3.94
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

1-[4-[[5-amino-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 19146472
1-[4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112866665
6-(4-acetylanilino)-N-(1,3-benzodioxol-5-yl)pyrimidine-4-carboxamide
CID 109359392
N-(4-acetylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazine-2-carboxamide
CID 109294080
1-[4-[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112858519
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994
methyl 4-[[6-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112866670
1-[4-[[6-(cyclopropylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112854815
4-N-cyclopropyl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112854840
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-[[6-[(4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]amino]phenyl]urea
CID 122316268
4-N-butan-2-yl-6-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4,6-diamine
CID 112855607
[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109345219

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone (CID 112866685) is 1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone is CC(=O)c1ccc(Nc2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1.
What is the InChIKey of 1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
The InChIKey is OTJPVHWVHLOARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3/c1-13(25)14-2-4-15(5-3-14)23-19-11-20(22-12-21-19)24-16-6-7-17-18(10-16)27-9-8-26-17/h2-7,10-12H,8-9H2,1H3,(H2,21,22,23,24).
What are the key properties of 1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone?
1-[4-[[6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-4-yl]amino]phenyl]ethanone has a molecular weight of 362.39 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 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]amino]phenyl]ethanone is sourced from PubChem (CID 112866685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).