methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate

C13H11FIN3O2 — CID 89434786

IUPACmethyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(CI)ncc2F)c1
InChIInChI=1S/C13H11FIN3O2/c1-20-13(19)8-3-2-4-9(5-8)17-12-10(14)7-16-11(6-15)18-12/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyXEDSTSSZBCRXPF-UHFFFAOYSA-N
MW387.15 g/mol
LogP3.08
Rot. Bonds4

About methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate

methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate (PubChem CID 89434786) has the molecular formula C13H11FIN3O2 and a molecular weight of 387.15 g/mol. Its IUPAC name is methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate
PubChem CID89434786
Molecular FormulaC13H11FIN3O2
Molecular Weight387.15 g/mol
Exact Mass386.99
IUPAC Namemethyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate
SMILESCOC(=O)c1cccc(Nc2nc(CI)ncc2F)c1
InChIInChI=1S/C13H11FIN3O2/c1-20-13(19)8-3-2-4-9(5-8)17-12-10(14)7-16-11(6-15)18-12/h2-5,7H,6H2,1H3,(H,16,17,18)
InChIKeyXEDSTSSZBCRXPF-UHFFFAOYSA-N
XLogP3.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.15
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]phenyl]carbamate
CID 89434791
methyl 3-[[5-fluoro-2-[3-fluoro-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721135
methyl 3-[[5-fluoro-2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]benzoate
CID 162721140
methyl 3-[(6-fluoroquinazolin-4-yl)amino]benzoate
CID 110434578
methyl 3-[(6-fluoropyridine-2-carbonyl)amino]benzoate
CID 115496994
methyl 3-[(4,6-dimethylpyrimidin-2-yl)amino]benzoate
CID 4073777
methyl 3-[2-(aminomethyl)-3-fluoroanilino]benzoate
CID 95476603
3-[[5-fluoro-4-(3-hydroxyanilino)pyrimidin-2-yl]amino]-N-methylbenzamide
CID 22060808
methyl 5-fluoro-2-(3-fluoroanilino)pyridine-3-carboxylate
CID 90092866
methyl 3-[[6-[[2-(4-fluorophenyl)acetyl]amino]-3-pyridinyl]amino]benzoate
CID 113035333
methyl 3-[[6-(phenylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109197014
methyl 3-[[5-[(2-fluorophenyl)methylcarbamoyl]-2-pyridinyl]amino]benzoate
CID 109156580

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate?
The IUPAC name of methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate (CID 89434786) is methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate.
What is the SMILES notation for methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate?
The canonical SMILES for methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate is COC(=O)c1cccc(Nc2nc(CI)ncc2F)c1.
What is the InChIKey of methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate?
The InChIKey is XEDSTSSZBCRXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FIN3O2/c1-20-13(19)8-3-2-4-9(5-8)17-12-10(14)7-16-11(6-15)18-12/h2-5,7H,6H2,1H3,(H,16,17,18).
What are the key properties of methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate?
methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate has a molecular weight of 387.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-fluoro-2-(iodomethyl)pyrimidin-4-yl]amino]benzoate is sourced from PubChem (CID 89434786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).