2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride

C19H20ClFN6O5 — CID 159101833

IUPAC2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(=O)O)C3)nc2)c1F
InChIInChI=1S/C19H19FN6O5.ClH/c20-18-11(9-30-17(29)4-15(21)22)2-1-3-14(18)12-5-23-19(24-6-12)26-7-13(8-26)25-31-10-16(27)28;/h1-3,5-6H,4,7-10H2,(H3,21,22)(H,27,28);1H
InChIKeyPZMHQUIDTVYNQX-UHFFFAOYSA-N
MW466.86 g/mol
LogP1.35
Rot. Bonds9

About 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride

2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride (PubChem CID 159101833) has the molecular formula C19H20ClFN6O5 and a molecular weight of 466.86 g/mol. Its IUPAC name is 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
PubChem CID159101833
Molecular FormulaC19H20ClFN6O5
Molecular Weight466.86 g/mol
Exact Mass466.12
IUPAC Name2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
SMILESCl.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(=O)O)C3)nc2)c1F
InChIInChI=1S/C19H19FN6O5.ClH/c20-18-11(9-30-17(29)4-15(21)22)2-1-3-14(18)12-5-23-19(24-6-12)26-7-13(8-26)25-31-10-16(27)28;/h1-3,5-6H,4,7-10H2,(H3,21,22)(H,27,28);1H
InChIKeyPZMHQUIDTVYNQX-UHFFFAOYSA-N
XLogP1.35
TPSA164.08 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.86
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride with MolForge

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Related Compounds

[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158214988
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
[3-[2-[4-(2-acetamidoethoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate
CID 158652774
[2-fluoro-3-[2-[4-(3-hydroxy-2,2-dimethylpropoxy)iminopiperidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 158286346
4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
CID 126562503
[2-fluoro-3-[2-[4-(3-methyl-2-pyridinyl)piperazin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate;methane
CID 160921699
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160816987
[3-[2-(1-benzoylpiperidin-4-yl)oxypyrimidin-5-yl]-2-fluorophenyl]methyl 3-amino-3-iminopropanoate;hydrochloride
CID 159308077
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
CID 126562870
[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate
CID 172730804
methyl 4-[[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylate
CID 158739868

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride?
The IUPAC name of 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride (CID 159101833) is 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride.
What is the SMILES notation for 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride?
The canonical SMILES for 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride is Cl.[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOCC(=O)O)C3)nc2)c1F.
What is the InChIKey of 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride?
The InChIKey is PZMHQUIDTVYNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O5.ClH/c20-18-11(9-30-17(29)4-15(21)22)2-1-3-14(18)12-5-23-19(24-6-12)26-7-13(8-26)25-31-10-16(27)28;/h1-3,5-6H,4,7-10H2,(H3,21,22)(H,27,28);1H.
What are the key properties of 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride?
2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride has a molecular weight of 466.86 g/mol, XLogP of 1.35, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride is sourced from PubChem (CID 159101833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).