ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate

C19H19FN8O2 — CID 59646896

IUPACethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate
SMILESCCCc1c(N=[N+]=[N-])ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F
InChIInChI=1S/C19H19FN8O2/c1-3-6-12-16(23-11-24-17(12)26-27-21)15(19(29)30-4-2)14-8-10-25-28(14)18-13(20)7-5-9-22-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyZRVZFYIIJGUGQH-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.79
Rot. Bonds8

About ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate

ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate (PubChem CID 59646896) has the molecular formula C19H19FN8O2 and a molecular weight of 410.41 g/mol. Its IUPAC name is ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate
PubChem CID59646896
Molecular FormulaC19H19FN8O2
Molecular Weight410.41 g/mol
Exact Mass410.16
IUPAC Nameethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate
SMILESCCCc1c(N=[N+]=[N-])ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F
InChIInChI=1S/C19H19FN8O2/c1-3-6-12-16(23-11-24-17(12)26-27-21)15(19(29)30-4-2)14-8-10-25-28(14)18-13(20)7-5-9-22-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyZRVZFYIIJGUGQH-UHFFFAOYSA-N
XLogP3.79
TPSA131.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate?
The IUPAC name of ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate (CID 59646896) is ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate.
What is the SMILES notation for ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate?
The canonical SMILES for ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate is CCCc1c(N=[N+]=[N-])ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F.
What is the InChIKey of ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate?
The InChIKey is ZRVZFYIIJGUGQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN8O2/c1-3-6-12-16(23-11-24-17(12)26-27-21)15(19(29)30-4-2)14-8-10-25-28(14)18-13(20)7-5-9-22-18/h5,7-11,15H,3-4,6H2,1-2H3.
What are the key properties of ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate?
ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate has a molecular weight of 410.41 g/mol, XLogP of 3.79, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(6-azido-5-propylpyrimidin-4-yl)-2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]acetate is sourced from PubChem (CID 59646896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).