6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide

C21H20N4O3 — CID 109357395

IUPAC6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C21H20N4O3/c1-2-14-3-5-15(6-4-14)25-21(26)17-12-20(23-13-22-17)24-16-7-8-18-19(11-16)28-10-9-27-18/h3-8,11-13H,2,9-10H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyXFDNQHPOGGJGDX-UHFFFAOYSA-N
MW376.42 g/mol
LogP3.81
Rot. Bonds5

About 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide (PubChem CID 109357395) has the molecular formula C21H20N4O3 and a molecular weight of 376.42 g/mol. Its IUPAC name is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
PubChem CID109357395
Molecular FormulaC21H20N4O3
Molecular Weight376.42 g/mol
Exact Mass376.15
IUPAC Name6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide
SMILESCCc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1
InChIInChI=1S/C21H20N4O3/c1-2-14-3-5-15(6-4-14)25-21(26)17-12-20(23-13-22-17)24-16-7-8-18-19(11-16)28-10-9-27-18/h3-8,11-13H,2,9-10H2,1H3,(H,25,26)(H,22,23,24)
InChIKeyXFDNQHPOGGJGDX-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

6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109358024
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)-2-methylpyrimidine-4-carboxamide
CID 112849463
N-butyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109340166
6-(4-ethylanilino)-N-(4-methylphenyl)pyrimidine-4-carboxamide
CID 109356279
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-propan-2-ylpyrimidine-4-carboxamide
CID 109338994
6-(4-ethylanilino)-N-(4-fluorophenyl)pyrimidine-4-carboxamide
CID 109357328
N-benzyl-6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrimidine-4-carboxamide
CID 109346748
6-(butylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrimidine-4-carboxamide
CID 109339973
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-ethylanilino)pyridine-4-carboxamide
CID 109176917
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(2-ethoxyanilino)pyrimidine-4-carboxamide
CID 109358994
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-(propan-2-ylamino)pyrimidine-4-carboxamide
CID 109338800

Frequently Asked Questions

What is the IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide?
The IUPAC name of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide (CID 109357395) is 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide.
What is the SMILES notation for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide?
The canonical SMILES for 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide is CCc1ccc(NC(=O)c2cc(Nc3ccc4c(c3)OCCO4)ncn2)cc1.
What is the InChIKey of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide?
The InChIKey is XFDNQHPOGGJGDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O3/c1-2-14-3-5-15(6-4-14)25-21(26)17-12-20(23-13-22-17)24-16-7-8-18-19(11-16)28-10-9-27-18/h3-8,11-13H,2,9-10H2,1H3,(H,25,26)(H,22,23,24).
What are the key properties of 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide?
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-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 6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-(4-ethylphenyl)pyrimidine-4-carboxamide is sourced from PubChem (CID 109357395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).