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

C19H17N5O5 — CID 22002352

IUPAC5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
SMILESCOc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1OC
InChIInChI=1S/C19H17N5O5/c1-27-13-6-5-11(8-15(13)28-2)9-20-19-21-10-12(18(25)26)17-22-16(23-24(17)19)14-4-3-7-29-14/h3-8,10H,9H2,1-2H3,(H,20,21)(H,25,26)
InChIKeyDNLBKTPXMZBOFK-UHFFFAOYSA-N
MW395.38 g/mol
LogP2.71
Rot. Bonds7

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

5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid (PubChem CID 22002352) has the molecular formula C19H17N5O5 and a molecular weight of 395.38 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
PubChem CID22002352
Molecular FormulaC19H17N5O5
Molecular Weight395.38 g/mol
Exact Mass395.12
IUPAC Name5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid
SMILESCOc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1OC
InChIInChI=1S/C19H17N5O5/c1-27-13-6-5-11(8-15(13)28-2)9-20-19-21-10-12(18(25)26)17-22-16(23-24(17)19)14-4-3-7-29-14/h3-8,10H,9H2,1-2H3,(H,20,21)(H,25,26)
InChIKeyDNLBKTPXMZBOFK-UHFFFAOYSA-N
XLogP2.71
TPSA124.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.38
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid (CID 22002352) is 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid is COc1ccc(CNc2ncc(C(=O)O)c3nc(-c4ccco4)nn23)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid?
The InChIKey is DNLBKTPXMZBOFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O5/c1-27-13-6-5-11(8-15(13)28-2)9-20-19-21-10-12(18(25)26)17-22-16(23-24(17)19)14-4-3-7-29-14/h3-8,10H,9H2,1-2H3,(H,20,21)(H,25,26).
What are the key properties of 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid?
5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid has a molecular weight of 395.38 g/mol, XLogP of 2.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidine-8-carboxylic acid is sourced from PubChem (CID 22002352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).