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

C21H20N4O4 — CID 112906464

IUPACethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H20N4O4/c1-2-27-20(26)15-5-3-4-6-16(15)24-21-22-10-9-19(25-21)23-14-7-8-17-18(13-14)29-12-11-28-17/h3-10,13H,2,11-12H2,1H3,(H2,22,23,24,25)
InChIKeyCYFQMWASXPPOLT-UHFFFAOYSA-N
MW392.42 g/mol
LogP3.91
Rot. Bonds6

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

ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate (PubChem CID 112906464) has the molecular formula C21H20N4O4 and a molecular weight of 392.42 g/mol. Its IUPAC name is ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
PubChem CID112906464
Molecular FormulaC21H20N4O4
Molecular Weight392.42 g/mol
Exact Mass392.15
IUPAC Nameethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate
SMILESCCOC(=O)c1ccccc1Nc1nccc(Nc2ccc3c(c2)OCCO3)n1
InChIInChI=1S/C21H20N4O4/c1-2-27-20(26)15-5-3-4-6-16(15)24-21-22-10-9-19(25-21)23-14-7-8-17-18(13-14)29-12-11-28-17/h3-10,13H,2,11-12H2,1H3,(H2,22,23,24,25)
InChIKeyCYFQMWASXPPOLT-UHFFFAOYSA-N
XLogP3.91
TPSA94.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 2-[[4-(3-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112906291
ethyl 2-[[4-(4-fluoroanilino)pyrimidin-2-yl]amino]benzoate
CID 112903532
ethyl 2-[[4-(1,3-benzodioxol-5-ylmethylamino)pyrimidin-2-yl]amino]benzoate
CID 112892762
ethyl 2-[[2-(3,4-dimethylanilino)pyrimidin-4-yl]amino]benzoate
CID 112902600
methyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112931597
2-N-(2-tert-butylphenyl)-4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-2,4-diamine
CID 112903369
ethyl 2-[[4-(4-chloro-2-methylanilino)pyrimidin-2-yl]amino]benzoate
CID 112904014
ethyl 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyridine-3-carboxylate
CID 31535174
ethyl 2-[[4-(quinolin-8-ylamino)pyrimidin-2-yl]amino]benzoate
CID 112906500
ethyl 2-[[2-(quinolin-8-ylamino)pyrimidin-4-yl]amino]benzoate
CID 112906513
ethyl 2-[[2-(cyclopropylamino)pyrimidin-4-yl]amino]benzoate
CID 112882454
4-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-N-(2,5-dimethoxyphenyl)pyrimidine-2,4-diamine
CID 112905312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate?
The IUPAC name of ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate (CID 112906464) is ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate?
The canonical SMILES for ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate is CCOC(=O)c1ccccc1Nc1nccc(Nc2ccc3c(c2)OCCO3)n1.
What is the InChIKey of ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate?
The InChIKey is CYFQMWASXPPOLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O4/c1-2-27-20(26)15-5-3-4-6-16(15)24-21-22-10-9-19(25-21)23-14-7-8-17-18(13-14)29-12-11-28-17/h3-10,13H,2,11-12H2,1H3,(H2,22,23,24,25).
What are the key properties of ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate?
ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate has a molecular weight of 392.42 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidin-2-yl]amino]benzoate is sourced from PubChem (CID 112906464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).