1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone

C20H19N5O4 — CID 22002498

IUPAC1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone
SMILESCOc1ccc(CNc2ncc(C(C)=O)c3nc(-c4ccco4)nn23)cc1OC
InChIInChI=1S/C20H19N5O4/c1-12(26)14-11-22-20(21-10-13-6-7-15(27-2)17(9-13)28-3)25-19(14)23-18(24-25)16-5-4-8-29-16/h4-9,11H,10H2,1-3H3,(H,21,22)
InChIKeyACOJIWXMBDFZKZ-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.22
Rot. Bonds7

About 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone

1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone (PubChem CID 22002498) has the molecular formula C20H19N5O4 and a molecular weight of 393.40 g/mol. Its IUPAC name is 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone.

Molecular Properties

Compound Name1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone
PubChem CID22002498
Molecular FormulaC20H19N5O4
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone
SMILESCOc1ccc(CNc2ncc(C(C)=O)c3nc(-c4ccco4)nn23)cc1OC
InChIInChI=1S/C20H19N5O4/c1-12(26)14-11-22-20(21-10-13-6-7-15(27-2)17(9-13)28-3)25-19(14)23-18(24-25)16-5-4-8-29-16/h4-9,11H,10H2,1-3H3,(H,21,22)
InChIKeyACOJIWXMBDFZKZ-UHFFFAOYSA-N
XLogP3.22
TPSA103.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone?
The IUPAC name of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone (CID 22002498) is 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone.
What is the SMILES notation for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone?
The canonical SMILES for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone is COc1ccc(CNc2ncc(C(C)=O)c3nc(-c4ccco4)nn23)cc1OC.
What is the InChIKey of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone?
The InChIKey is ACOJIWXMBDFZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O4/c1-12(26)14-11-22-20(21-10-13-6-7-15(27-2)17(9-13)28-3)25-19(14)23-18(24-25)16-5-4-8-29-16/h4-9,11H,10H2,1-3H3,(H,21,22).
What are the key properties of 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone?
1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone has a molecular weight of 393.40 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3,4-dimethoxyphenyl)methylamino]-2-(furan-2-yl)-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]ethanone is sourced from PubChem (CID 22002498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).