1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide

C16H19N5O3 — CID 51081172

IUPAC1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCNc1ncccn1)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C16H19N5O3/c22-14-9-12(10-21(14)11-13-3-1-8-24-13)15(23)17-6-7-20-16-18-4-2-5-19-16/h1-5,8,12H,6-7,9-11H2,(H,17,23)(H,18,19,20)
InChIKeyOBEZOQLYRDDRPZ-UHFFFAOYSA-N
MW329.36 g/mol
LogP0.65
Rot. Bonds7

About 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide

1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide (PubChem CID 51081172) has the molecular formula C16H19N5O3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
PubChem CID51081172
Molecular FormulaC16H19N5O3
Molecular Weight329.36 g/mol
Exact Mass329.15
IUPAC Name1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide
SMILESO=C(NCCNc1ncccn1)C1CC(=O)N(Cc2ccco2)C1
InChIInChI=1S/C16H19N5O3/c22-14-9-12(10-21(14)11-13-3-1-8-24-13)15(23)17-6-7-20-16-18-4-2-5-19-16/h1-5,8,12H,6-7,9-11H2,(H,17,23)(H,18,19,20)
InChIKeyOBEZOQLYRDDRPZ-UHFFFAOYSA-N
XLogP0.65
TPSA100.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide?
The IUPAC name of 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide (CID 51081172) is 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide?
The canonical SMILES for 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide is O=C(NCCNc1ncccn1)C1CC(=O)N(Cc2ccco2)C1.
What is the InChIKey of 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide?
The InChIKey is OBEZOQLYRDDRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3/c22-14-9-12(10-21(14)11-13-3-1-8-24-13)15(23)17-6-7-20-16-18-4-2-5-19-16/h1-5,8,12H,6-7,9-11H2,(H,17,23)(H,18,19,20).
What are the key properties of 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide?
1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide has a molecular weight of 329.36 g/mol, XLogP of 0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-5-oxo-N-[2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 51081172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).