N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide

C21H20N4O3 — CID 109267691

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
SMILESCCN(c1ccccc1)c1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C21H20N4O3/c1-2-25(17-6-4-3-5-7-17)21-22-13-15(14-23-21)20(26)24-16-8-9-18-19(12-16)28-11-10-27-18/h3-9,12-14H,2,10-11H2,1H3,(H,24,26)
InChIKeyVIOBFHMLFGJGAZ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.66
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide (PubChem CID 109267691) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
PubChem CID109267691
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
SMILESCCN(c1ccccc1)c1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C21H20N4O3/c1-2-25(17-6-4-3-5-7-17)21-22-13-15(14-23-21)20(26)24-16-8-9-18-19(12-16)28-11-10-27-18/h3-9,12-14H,2,10-11H2,1H3,(H,24,26)
InChIKeyVIOBFHMLFGJGAZ-UHFFFAOYSA-N
XLogP3.66
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-difluorophenyl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109267710
2-[benzyl(methyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109256854
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(N-ethylanilino)pyrimidine-4-carboxamide
CID 109357445
ethyl 4-[[2-(N-ethylanilino)pyrimidine-5-carbonyl]amino]benzoate
CID 109267693
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
CID 109267405
N-(1,3-benzodioxol-5-yl)-2-[benzyl(methyl)amino]pyrimidine-5-carboxamide
CID 109256853
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255782
2-N,5-N-bis(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2,5-dicarboxamide
CID 2931160
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 109262736
2-(N-benzylanilino)-N-(4-methylphenyl)pyrimidine-5-carboxamide
CID 109265734
N-cyclopentyl-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109249620
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-ethyl-N'-phenyloxamide
CID 108986912

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide (CID 109267691) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide is CCN(c1ccccc1)c1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide?
The InChIKey is VIOBFHMLFGJGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-25(17-6-4-3-5-7-17)21-22-13-15(14-23-21)20(26)24-16-8-9-18-19(12-16)28-11-10-27-18/h3-9,12-14H,2,10-11H2,1H3,(H,24,26).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109267691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).