4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid

C20H22FN7O5 — CID 126562503

IUPAC4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCCCC(=O)O)C3)nc2)c1F
InChIInChI=1S/C20H22FN7O5/c21-17-12(11-32-20(31)26-18(22)23)3-1-4-15(17)13-7-24-19(25-8-13)28-9-14(10-28)27-33-6-2-5-16(29)30/h1,3-4,7-8H,2,5-6,9-11H2,(H,29,30)(H4,22,23,26,31)
InChIKeyRXVOUTRJEGIQIY-UHFFFAOYSA-N
MW459.44 g/mol
LogP1.25
Rot. Bonds9

About 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid

4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid (PubChem CID 126562503) has the molecular formula C20H22FN7O5 and a molecular weight of 459.44 g/mol. Its IUPAC name is 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid.

Molecular Properties

Compound Name4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
PubChem CID126562503
Molecular FormulaC20H22FN7O5
Molecular Weight459.44 g/mol
Exact Mass459.17
IUPAC Name4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
SMILESNC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCCCC(=O)O)C3)nc2)c1F
InChIInChI=1S/C20H22FN7O5/c21-17-12(11-32-20(31)26-18(22)23)3-1-4-15(17)13-7-24-19(25-8-13)28-9-14(10-28)27-33-6-2-5-16(29)30/h1,3-4,7-8H,2,5-6,9-11H2,(H,29,30)(H4,22,23,26,31)
InChIKeyRXVOUTRJEGIQIY-UHFFFAOYSA-N
XLogP1.25
TPSA178.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.44
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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'}

Analyze 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 89600723
(2R,3R)-2,3-dihydroxybutanedioic acid;[2-fluoro-3-(4-methyl-2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 146029982
[3-[2-[(1-acetylpiperidin-4-yl)methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 66546013
[2-Fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819742
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl 3-amino-3-iminopropanoate
CID 134819751
[3-[2-[[1-(cyclopropanecarbonyl)piperidin-4-yl]methoxy]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 66546014
[2-fluoro-3-(2-morpholin-4-ylpyrimidin-5-yl)phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548686
[3-[2-[(3S)-3-fluoropyrrolidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548687
[2-fluoro-3-[2-(3-methoxyazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 66548688
3-[4-[4-[5-[3-(Diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperazin-1-yl]phenyl]propanoic acid
CID 66548690
[3-[2-[(1-acetylpiperidine-4-carbonyl)amino]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 68308594
[3-[2-(2-cyclohexyloxyethoxy)pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 68308595

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid?
The IUPAC name of 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid (CID 126562503) is 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid.
What is the SMILES notation for 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid?
The canonical SMILES for 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid is NC(N)=NC(=O)OCc1cccc(-c2cnc(N3CC(=NOCCCC(=O)O)C3)nc2)c1F.
What is the InChIKey of 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid?
The InChIKey is RXVOUTRJEGIQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN7O5/c21-17-12(11-32-20(31)26-18(22)23)3-1-4-15(17)13-7-24-19(25-8-13)28-9-14(10-28)27-33-6-2-5-16(29)30/h1,3-4,7-8H,2,5-6,9-11H2,(H,29,30)(H4,22,23,26,31).
What are the key properties of 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid?
4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid has a molecular weight of 459.44 g/mol, XLogP of 1.25, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid is sourced from PubChem (CID 126562503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).