N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

C18H21N5O6 — CID 135624848

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOCCOCc1nc2n(n1)C(C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2
InChIInChI=1S/C18H21N5O6/c1-26-4-5-27-10-15-20-18-21-16(24)9-12(23(18)22-15)17(25)19-11-2-3-13-14(8-11)29-7-6-28-13/h2-3,8,12H,4-7,9-10H2,1H3,(H,19,25)(H,20,21,22,24)
InChIKeyITGLWBZFEVAMJU-UHFFFAOYSA-N
MW403.40 g/mol
LogP0.73
Rot. Bonds7

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 135624848) has the molecular formula C18H21N5O6 and a molecular weight of 403.40 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
PubChem CID135624848
Molecular FormulaC18H21N5O6
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
SMILESCOCCOCc1nc2n(n1)C(C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2
InChIInChI=1S/C18H21N5O6/c1-26-4-5-27-10-15-20-18-21-16(24)9-12(23(18)22-15)17(25)19-11-2-3-13-14(8-11)29-7-6-28-13/h2-3,8,12H,4-7,9-10H2,1H3,(H,19,25)(H,20,21,22,24)
InChIKeyITGLWBZFEVAMJU-UHFFFAOYSA-N
XLogP0.73
TPSA125.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide with MolForge

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Related Compounds

(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938283
(7S)-N-(2,4-dimethylphenyl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135601523
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 2980428
(7R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxo-2-pyridin-3-yl-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136713252
(7R)-2-butyl-N-[4-chloro-3-(trifluoromethyl)phenyl]-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135884766
(7R)-N-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-pyrazolo[1,5-a]pyrimidine-7-carboxamide
CID 135950487
(7R)-N-(3,4-dichlorophenyl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938267
(7R)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 135938263
N-(3-chloro-4-methylphenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4972409
N-(4-fluorophenyl)-5-oxo-2-(trifluoromethyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 4906492
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydroimidazo[1,2-b][1,2,4]triazol-6-yl]acetamide
CID 135650071
(7R)-N-(4-acetamidophenyl)-2-benzylsulfanyl-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide
CID 136836211

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide (CID 135624848) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is COCCOCc1nc2n(n1)C(C(=O)Nc1ccc3c(c1)OCCO3)CC(=O)N2.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
The InChIKey is ITGLWBZFEVAMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6/c1-26-4-5-27-10-15-20-18-21-16(24)9-12(23(18)22-15)17(25)19-11-2-3-13-14(8-11)29-7-6-28-13/h2-3,8,12H,4-7,9-10H2,1H3,(H,19,25)(H,20,21,22,24).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 403.40 g/mol, XLogP of 0.73, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2-methoxyethoxymethyl)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 135624848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).