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

C20H23FN6O4 — CID 158214988

IUPAC[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOCCCO)C3)nc2)c1F
InChIInChI=1S/C20H23FN6O4/c21-19-13(12-30-18(29)7-17(22)23)3-1-4-16(19)14-8-24-20(25-9-14)27-10-15(11-27)26-31-6-2-5-28/h1,3-4,8-9,28H,2,5-7,10-12H2,(H3,22,23)
InChIKeyGCNRTLPPVKOHIY-UHFFFAOYSA-N
MW430.44 g/mol
LogP1.23
Rot. Bonds10

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

[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate (PubChem CID 158214988) has the molecular formula C20H23FN6O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate.

Molecular Properties

Compound Name[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
PubChem CID158214988
Molecular FormulaC20H23FN6O4
Molecular Weight430.44 g/mol
Exact Mass430.18
IUPAC Name[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
SMILES[H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOCCCO)C3)nc2)c1F
InChIInChI=1S/C20H23FN6O4/c21-19-13(12-30-18(29)7-17(22)23)3-1-4-16(19)14-8-24-20(25-9-14)27-10-15(11-27)26-31-6-2-5-28/h1,3-4,8-9,28H,2,5-7,10-12H2,(H3,22,23)
InChIKeyGCNRTLPPVKOHIY-UHFFFAOYSA-N
XLogP1.23
TPSA147.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[1-[5-[3-[(3-amino-3-iminopropanoyl)oxymethyl]-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxyacetic acid;hydrochloride
CID 159101833
[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
[2-fluoro-3-[5-fluoro-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160918446
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
[2-fluoro-3-[2-[4-(4-hydroxybutoxyimino)piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562062
[2-fluoro-3-[5-fluoro-6-[3-(hydroxymethyl)azetidin-1-yl]-3-pyridinyl]phenyl]methyl 3-amino-3-iminopropanoate
CID 160816987
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
CID 126562870
[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126561783
(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
[N'-[[3-[2-(3-ethoxyiminoazetidin-1-yl)pyrimidin-5-yl]-2-fluorophenyl]methyl]carbamimidoyl] carbamate
CID 172730804

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The IUPAC name of [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate (CID 158214988) is [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate.
What is the SMILES notation for [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The canonical SMILES for [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate is [H]/N=C(\N)CC(=O)OCc1cccc(-c2cnc(N3CC(=NOCCCO)C3)nc2)c1F.
What is the InChIKey of [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
The InChIKey is GCNRTLPPVKOHIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O4/c21-19-13(12-30-18(29)7-17(22)23)3-1-4-16(19)14-8-24-20(25-9-14)27-10-15(11-27)26-31-6-2-5-28/h1,3-4,8-9,28H,2,5-7,10-12H2,(H3,22,23).
What are the key properties of [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate?
[2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate has a molecular weight of 430.44 g/mol, XLogP of 1.23, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[3-(3-hydroxypropoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate is sourced from PubChem (CID 158214988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).