2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide

C13H16F2N4O4 — CID 126832928

IUPAC2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide
SMILESO=C(NCCn1cnccc1=O)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C13H16F2N4O4/c14-13(15,12(22)18-5-7-23-8-6-18)11(21)17-3-4-19-9-16-2-1-10(19)20/h1-2,9H,3-8H2,(H,17,21)
InChIKeyMYFSLKXYJCBSMT-UHFFFAOYSA-N
MW330.29 g/mol
LogP-1.15
Rot. Bonds5

About 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide

2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide (PubChem CID 126832928) has the molecular formula C13H16F2N4O4 and a molecular weight of 330.29 g/mol. Its IUPAC name is 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide.

Molecular Properties

Compound Name2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide
PubChem CID126832928
Molecular FormulaC13H16F2N4O4
Molecular Weight330.29 g/mol
Exact Mass330.11
IUPAC Name2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide
SMILESO=C(NCCn1cnccc1=O)C(F)(F)C(=O)N1CCOCC1
InChIInChI=1S/C13H16F2N4O4/c14-13(15,12(22)18-5-7-23-8-6-18)11(21)17-3-4-19-9-16-2-1-10(19)20/h1-2,9H,3-8H2,(H,17,21)
InChIKeyMYFSLKXYJCBSMT-UHFFFAOYSA-N
XLogP-1.15
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide?
The IUPAC name of 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide (CID 126832928) is 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide.
What is the SMILES notation for 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide?
The canonical SMILES for 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide is O=C(NCCn1cnccc1=O)C(F)(F)C(=O)N1CCOCC1.
What is the InChIKey of 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide?
The InChIKey is MYFSLKXYJCBSMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O4/c14-13(15,12(22)18-5-7-23-8-6-18)11(21)17-3-4-19-9-16-2-1-10(19)20/h1-2,9H,3-8H2,(H,17,21).
What are the key properties of 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide?
2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide has a molecular weight of 330.29 g/mol, XLogP of -1.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-3-morpholin-4-yl-3-oxo-N-[2-(6-oxopyrimidin-1-yl)ethyl]propanamide is sourced from PubChem (CID 126832928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).