N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide

C21H21N5O3 — CID 109294263

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide
SMILESCN(C)c1ccc(Nc2cnc(C(=O)Nc3ccc4c(c3)OCCO4)cn2)cc1
InChIInChI=1S/C21H21N5O3/c1-26(2)16-6-3-14(4-7-16)24-20-13-22-17(12-23-20)21(27)25-15-5-8-18-19(11-15)29-10-9-28-18/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyWLQGMGPDGKZNKP-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.31
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide (PubChem CID 109294263) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide
PubChem CID109294263
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide
SMILESCN(C)c1ccc(Nc2cnc(C(=O)Nc3ccc4c(c3)OCCO4)cn2)cc1
InChIInChI=1S/C21H21N5O3/c1-26(2)16-6-3-14(4-7-16)24-20-13-22-17(12-23-20)21(27)25-15-5-8-18-19(11-15)29-10-9-28-18/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,27)
InChIKeyWLQGMGPDGKZNKP-UHFFFAOYSA-N
XLogP3.31
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetylphenyl)-5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)pyrazine-2-carboxamide
CID 109294080
5-(4-acetamidoanilino)-N-(1,3-benzodioxol-5-yl)pyrazine-2-carboxamide
CID 109294153
N-(1,3-benzodioxol-5-yl)-5-(4-chloroanilino)pyrazine-2-carboxamide
CID 109292906
6-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[4-(dimethylamino)phenyl]pyrimidine-4-carboxamide
CID 109359576
N-(4-chlorophenyl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide
CID 109292849
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-propan-2-ylanilino)pyrazine-2-carboxamide
CID 109291991
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-N-[2-(dimethylamino)ethyl]pyrazine-2-carboxamide
CID 109277250
N-(4-acetylphenyl)-5-(1,3-benzodioxol-5-ylamino)pyrazine-2-carboxamide
CID 109294079
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(3-methoxypropylamino)pyrazine-2-carboxamide
CID 109276356
N-[4-(dimethylamino)phenyl]-5-(4-ethoxyanilino)pyrazine-2-carboxamide
CID 109293760
5-[4-(dimethylamino)anilino]-N-(2,4-dimethylphenyl)pyrazine-2-carboxamide
CID 109290744
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(dipropylamino)pyrazine-2-carboxamide
CID 109289086

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide (CID 109294263) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide is CN(C)c1ccc(Nc2cnc(C(=O)Nc3ccc4c(c3)OCCO4)cn2)cc1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide?
The InChIKey is WLQGMGPDGKZNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-26(2)16-6-3-14(4-7-16)24-20-13-22-17(12-23-20)21(27)25-15-5-8-18-19(11-15)29-10-9-28-18/h3-8,11-13H,9-10H2,1-2H3,(H,23,24)(H,25,27).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 3.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[4-(dimethylamino)anilino]pyrazine-2-carboxamide is sourced from PubChem (CID 109294263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).