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

C21H20N4O3 — CID 109267405

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
SMILESCCc1ccccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C21H20N4O3/c1-2-14-5-3-4-6-17(14)25-21-22-12-15(13-23-21)20(26)24-16-7-8-18-19(11-16)28-10-9-27-18/h3-8,11-13H,2,9-10H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyDKAKKVFSICIQRQ-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.81
Rot. Bonds5

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide (PubChem CID 109267405) 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-(2-ethylanilino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
PubChem CID109267405
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide
SMILESCCc1ccccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1
InChIInChI=1S/C21H20N4O3/c1-2-14-5-3-4-6-17(14)25-21-22-12-15(13-23-21)20(26)24-16-7-8-18-19(11-16)28-10-9-27-18/h3-8,11-13H,2,9-10H2,1H3,(H,24,26)(H,22,23,25)
InChIKeyDKAKKVFSICIQRQ-UHFFFAOYSA-N
XLogP3.81
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.42
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268433
2-(2-cyanoanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109270464
2-(3-chloro-2-methylanilino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-5-carboxamide
CID 109268988
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109255782
2-anilino-N-(1,3-benzodioxol-5-yl)pyrimidine-5-carboxamide
CID 109265250
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-N'-(2-ethylphenyl)oxamide
CID 44997748
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(N-ethylanilino)pyrimidine-5-carboxamide
CID 109267691
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-methylphenyl)methylamino]pyrimidine-5-carboxamide
CID 109256322
2-(1,3-benzodioxol-5-ylamino)-N-(2-chlorophenyl)pyrimidine-5-carboxamide
CID 109268628
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 109262736
2-(1,3-benzodioxol-5-ylamino)-N-(2-tert-butylphenyl)pyrimidine-5-carboxamide
CID 109268216
2-(1,3-benzodioxol-5-ylamino)-N-(3,4-dimethylphenyl)pyrimidine-5-carboxamide
CID 109266736

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide (CID 109267405) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide is CCc1ccccc1Nc1ncc(C(=O)Nc2ccc3c(c2)OCCO3)cn1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide?
The InChIKey is DKAKKVFSICIQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-14-5-3-4-6-17(14)25-21-22-12-15(13-23-21)20(26)24-16-7-8-18-19(11-16)28-10-9-27-18/h3-8,11-13H,2,9-10H2,1H3,(H,24,26)(H,22,23,25).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-ethylanilino)pyrimidine-5-carboxamide has a molecular weight of 376.42 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 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-(2-ethylanilino)pyrimidine-5-carboxamide is sourced from PubChem (CID 109267405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).