[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

C22H27FN8O4 — CID 146027223

IUPAC[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(ON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1)N1CCOCC1
InChIInChI=1S/C22H27FN8O4/c1-14(30-5-7-33-8-6-30)35-29-17-11-31(12-17)21-26-9-16(10-27-21)18-4-2-3-15(19(18)23)13-34-22(32)28-20(24)25/h2-4,9-10,14H,5-8,11-13H2,1H3,(H4,24,25,28,32)
InChIKeyVBQTZJHWHWZHMR-UHFFFAOYSA-N
MW486.51 g/mol
LogP1.06
Rot. Bonds7

About [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate

[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 146027223) has the molecular formula C22H27FN8O4 and a molecular weight of 486.51 g/mol. Its IUPAC name is [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.

Molecular Properties

Compound Name[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
PubChem CID146027223
Molecular FormulaC22H27FN8O4
Molecular Weight486.51 g/mol
Exact Mass486.21
IUPAC Name[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
SMILESCC(ON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1)N1CCOCC1
InChIInChI=1S/C22H27FN8O4/c1-14(30-5-7-33-8-6-30)35-29-17-11-31(12-17)21-26-9-16(10-27-21)18-4-2-3-15(19(18)23)13-34-22(32)28-20(24)25/h2-4,9-10,14H,5-8,11-13H2,1H3,(H4,24,25,28,32)
InChIKeyVBQTZJHWHWZHMR-UHFFFAOYSA-N
XLogP1.06
TPSA153.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.51
LogP ≤ 51.06
H-Bond Donors ≤ 52
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'}

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Related Compounds

(Z)-but-2-enedioic acid;[2-fluoro-3-[2-(3-methoxyiminoazetidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 134584850
4-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxybutanoic acid
CID 126562503
[2-fluoro-3-[2-[3-(1-methylsulfanylazetidin-3-yl)oxyiminoazetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562077
[2-[[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]azetidin-3-ylidene]amino]oxymethyl]-3-hydroxypropyl] formate
CID 126562870
[3-[5-(difluoromethyl)-6-(3-methoxyiminoazetidin-1-yl)-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126564583
[2-fluoro-3-[2-(4-phenoxyiminopiperidin-1-yl)pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562095
[2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126561582
[3-[2-[4-(3-cyanopropoxyimino)piperidin-1-yl]pyrimidin-5-yl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 126561783
[2-fluoro-3-[2-[4-[2-(2-oxo-1,3-oxazolidin-3-yl)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
CID 126562097
tert-butyl N-[2-[[1-[5-[3-(diaminomethylidenecarbamoyloxymethyl)-2-fluorophenyl]pyrimidin-2-yl]piperidin-4-ylidene]amino]oxyethyl]-N-methylcarbamate
CID 126561764
[3-[6-(3,3-dimethoxyazetidin-1-yl)-5-fluoro-3-pyridinyl]-2-fluorophenyl]methyl N-(diaminomethylidene)carbamate
CID 135200663
[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-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 146027223) is [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is CC(ON=C1CN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)C1)N1CCOCC1.
What is the InChIKey of [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is VBQTZJHWHWZHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN8O4/c1-14(30-5-7-33-8-6-30)35-29-17-11-31(12-17)21-26-9-16(10-27-21)18-4-2-3-15(19(18)23)13-34-22(32)28-20(24)25/h2-4,9-10,14H,5-8,11-13H2,1H3,(H4,24,25,28,32).
What are the key properties of [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 486.51 g/mol, XLogP of 1.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[3-(1-morpholin-4-ylethoxyimino)azetidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 146027223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).