[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate

C19H22FN5O3 — CID 152889282

IUPAC[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2C)c1F
InChIInChI=1S/C19H22FN5O3/c1-12-15(10-23-19(24-12)25-5-7-27-8-6-25)14-4-2-3-13(18(14)20)11-28-17(26)9-16(21)22/h2-4,10H,5-9,11H2,1H3,(H3,21,22)
InChIKeyUDCXLKARKFJKMQ-UHFFFAOYSA-N
MW387.42 g/mol
LogP1.80
Rot. Bonds6

About [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate

[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 152889282) has the molecular formula C19H22FN5O3 and a molecular weight of 387.42 g/mol. Its IUPAC name is [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID152889282
Molecular FormulaC19H22FN5O3
Molecular Weight387.42 g/mol
Exact Mass387.17
IUPAC Name[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2C)c1F
InChIInChI=1S/C19H22FN5O3/c1-12-15(10-23-19(24-12)25-5-7-27-8-6-25)14-4-2-3-13(18(14)20)11-28-17(26)9-16(21)22/h2-4,10H,5-9,11H2,1H3,(H3,21,22)
InChIKeyUDCXLKARKFJKMQ-UHFFFAOYSA-N
XLogP1.80
TPSA114.42 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.42
LogP ≤ 51.80
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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Related Compounds

[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 89600723
[2-Fluoro-3-[4-(2-methoxypyrimidin-5-yl)piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819749
[2-Fluoro-3-[4-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819757
(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 146029982
[4-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;dihydrochloride
CID 146029989
[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 66546013
2-[(2S)-2-(4-fluorophenyl)morpholin-4-yl]-4-(5-fluoropyrimidin-4-yl)-1-methyl-4,5-dihydropyrimidin-6-one
CID 68197929
[2-Fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819742
[3-[2-[[1-(Cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 134819743
[2-Fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate
CID 134819744
[2-fluoro-3-[4-[2-[(3R)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]piperazin-1-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819748
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819751

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate (CID 152889282) is [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CCOCC3)nc2C)c1F.
What is the InChIKey of [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is UDCXLKARKFJKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN5O3/c1-12-15(10-23-19(24-12)25-5-7-27-8-6-25)14-4-2-3-13(18(14)20)11-28-17(26)9-16(21)22/h2-4,10H,5-9,11H2,1H3,(H3,21,22).
What are the key properties of [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 387.42 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 152889282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).