ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

C21H21N5O5 — CID 22002364

IUPACethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIInChI=1S/C21H21N5O5/c1-4-30-20(27)14-12-23-21(22-11-13-7-8-15(28-2)17(10-13)29-3)26-19(14)24-18(25-26)16-6-5-9-31-16/h5-10,12H,4,11H2,1-3H3,(H,22,23)
InChIKeyVZKOSFXYYAOWFE-UHFFFAOYSA-N
MW423.43 g/mol
LogP3.19
Rot. Bonds8

About ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate

ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (PubChem CID 22002364) has the molecular formula C21H21N5O5 and a molecular weight of 423.43 g/mol. Its IUPAC name is ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
PubChem CID22002364
Molecular FormulaC21H21N5O5
Molecular Weight423.43 g/mol
Exact Mass423.15
IUPAC Nameethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
SMILESCCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12
InChIInChI=1S/C21H21N5O5/c1-4-30-20(27)14-12-23-21(22-11-13-7-8-15(28-2)17(10-13)29-3)26-19(14)24-18(25-26)16-6-5-9-31-16/h5-10,12H,4,11H2,1-3H3,(H,22,23)
InChIKeyVZKOSFXYYAOWFE-UHFFFAOYSA-N
XLogP3.19
TPSA113.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone
CID 22002498
ethyl 5-(benzylamino)-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate
CID 118707862
2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]propan-1-one
CID 139995043
4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
CID 139995049
2-bromo-4-(3,4-dimethoxyphenyl)-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]butan-1-one
CID 139995021
2-bromo-1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-methoxyphenyl)propan-1-one
CID 139995022
1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-3-(4-fluorophenyl)propan-1-one
CID 139995029
5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-N-morpholin-4-yl-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxamide
CID 22002278
2-(furan-2-yl)-5-[(4-methoxyphenyl)methylamino]-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
CID 118707891
2-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-N,N-dimethyl-1,3-thiazole-4-carboxamide
CID 139995036
N-[(3,4-dimethoxyphenyl)methyl]-2-(furan-2-yl)-8-[(4-methylpiperazin-1-yl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 22002292
5-[2-(3,4-dimethoxyphenyl)ethyl]-4-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1,3-thiazol-2-amine
CID 139995003

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The IUPAC name of ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate (CID 22002364) is ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate.
What is the SMILES notation for ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The canonical SMILES for ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is CCOC(=O)c1cnc(NCc2ccc(OC)c(OC)c2)n2nc(-c3ccco3)nc12.
What is the InChIKey of ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
The InChIKey is VZKOSFXYYAOWFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O5/c1-4-30-20(27)14-12-23-21(22-11-13-7-8-15(28-2)17(10-13)29-3)26-19(14)24-18(25-26)16-6-5-9-31-16/h5-10,12H,4,11H2,1-3H3,(H,22,23).
What are the key properties of ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate?
ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylate is sourced from PubChem (CID 22002364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).