[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate

C18H20FN5O3 — CID 134819742

IUPAC[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(OC)C3)nc2)c1F
InChIInChI=1S/C18H20FN5O3/c1-26-13-8-24(9-13)18-22-6-12(7-23-18)14-4-2-3-11(17(14)19)10-27-16(25)5-15(20)21/h2-4,6-7,13H,5,8-10H2,1H3,(H3,20,21)
InChIKeySNZAQEWXUCIJGW-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.49
Rot. Bonds7

About [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 134819742) has the molecular formula C18H20FN5O3 and a molecular weight of 373.39 g/mol. Its IUPAC name is [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID134819742
Molecular FormulaC18H20FN5O3
Molecular Weight373.39 g/mol
Exact Mass373.16
IUPAC Name[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(OC)C3)nc2)c1F
InChIInChI=1S/C18H20FN5O3/c1-26-13-8-24(9-13)18-22-6-12(7-23-18)14-4-2-3-11(17(14)19)10-27-16(25)5-15(20)21/h2-4,6-7,13H,5,8-10H2,1H3,(H3,20,21)
InChIKeySNZAQEWXUCIJGW-UHFFFAOYSA-N
XLogP1.49
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 134819742) is [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(OC)C3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is SNZAQEWXUCIJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN5O3/c1-26-13-8-24(9-13)18-22-6-12(7-23-18)14-4-2-3-11(17(14)19)10-27-16(25)5-15(20)21/h2-4,6-7,13H,5,8-10H2,1H3,(H3,20,21).
What are the key properties of [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 373.39 g/mol, XLogP of 1.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 134819742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).