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

C19H19FIN5O2 — CID 59646813

IUPACethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate
SMILESCCCc1c(I)ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F
InChIInChI=1S/C19H19FIN5O2/c1-3-6-12-16(23-11-24-17(12)21)15(19(27)28-4-2)14-8-10-25-26(14)18-13(20)7-5-9-22-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyBHZBNJYZAPDPRG-UHFFFAOYSA-N
MW495.30 g/mol
LogP3.45
Rot. Bonds7

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

ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate (PubChem CID 59646813) has the molecular formula C19H19FIN5O2 and a molecular weight of 495.30 g/mol. Its IUPAC name is ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate
PubChem CID59646813
Molecular FormulaC19H19FIN5O2
Molecular Weight495.30 g/mol
Exact Mass495.06
IUPAC Nameethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate
SMILESCCCc1c(I)ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F
InChIInChI=1S/C19H19FIN5O2/c1-3-6-12-16(23-11-24-17(12)21)15(19(27)28-4-2)14-8-10-25-26(14)18-13(20)7-5-9-22-18/h5,7-11,15H,3-4,6H2,1-2H3
InChIKeyBHZBNJYZAPDPRG-UHFFFAOYSA-N
XLogP3.45
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate?
The IUPAC name of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate (CID 59646813) is ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate.
What is the SMILES notation for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate?
The canonical SMILES for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate is CCCc1c(I)ncnc1C(C(=O)OCC)c1ccnn1-c1ncccc1F.
What is the InChIKey of ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate?
The InChIKey is BHZBNJYZAPDPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FIN5O2/c1-3-6-12-16(23-11-24-17(12)21)15(19(27)28-4-2)14-8-10-25-26(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-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate?
ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate has a molecular weight of 495.30 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(3-fluoro-2-pyridinyl)pyrazol-3-yl]-2-(6-iodo-5-propylpyrimidin-4-yl)acetate is sourced from PubChem (CID 59646813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).