5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one

C19H19FN4O4 — CID 126562146

IUPAC5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one
SMILESO=C1CCC(CON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)O1
InChIInChI=1S/C19H19FN4O4/c20-18-12(10-25)2-1-3-16(18)13-6-21-19(22-7-13)24-8-14(9-24)23-27-11-15-4-5-17(26)28-15/h1-3,6-7,15,25H,4-5,8-11H2
InChIKeyOLKRKRCYYQFGCA-UHFFFAOYSA-N
MW386.38 g/mol
LogP1.67
Rot. Bonds6

About 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one

5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one (PubChem CID 126562146) has the molecular formula C19H19FN4O4 and a molecular weight of 386.38 g/mol. Its IUPAC name is 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one.

Molecular Properties

Compound Name5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one
PubChem CID126562146
Molecular FormulaC19H19FN4O4
Molecular Weight386.38 g/mol
Exact Mass386.14
IUPAC Name5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one
SMILESO=C1CCC(CON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)O1
InChIInChI=1S/C19H19FN4O4/c20-18-12(10-25)2-1-3-16(18)13-6-21-19(22-7-13)24-8-14(9-24)23-27-11-15-4-5-17(26)28-15/h1-3,6-7,15,25H,4-5,8-11H2
InChIKeyOLKRKRCYYQFGCA-UHFFFAOYSA-N
XLogP1.67
TPSA97.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one?
The IUPAC name of 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one (CID 126562146) is 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one.
What is the SMILES notation for 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one?
The canonical SMILES for 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one is O=C1CCC(CON=C2CN(c3ncc(-c4cccc(CO)c4F)cn3)C2)O1.
What is the InChIKey of 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one?
The InChIKey is OLKRKRCYYQFGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O4/c20-18-12(10-25)2-1-3-16(18)13-6-21-19(22-7-13)24-8-14(9-24)23-27-11-15-4-5-17(26)28-15/h1-3,6-7,15,25H,4-5,8-11H2.
What are the key properties of 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one?
5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one has a molecular weight of 386.38 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]oxolan-2-one is sourced from PubChem (CID 126562146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).