methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate

C12H10FN3O2S — CID 63697305

IUPACmethyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2ccncn2)c(F)cc1N
InChIInChI=1S/C12H10FN3O2S/c1-18-12(17)7-4-10(8(13)5-9(7)14)19-11-2-3-15-6-16-11/h2-6H,14H2,1H3
InChIKeyYMWWOAUAMNLWMX-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.14
Rot. Bonds3

About methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate

methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate (PubChem CID 63697305) has the molecular formula C12H10FN3O2S and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate
PubChem CID63697305
Molecular FormulaC12H10FN3O2S
Molecular Weight279.30 g/mol
Exact Mass279.05
IUPAC Namemethyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate
SMILESCOC(=O)c1cc(Sc2ccncn2)c(F)cc1N
InChIInChI=1S/C12H10FN3O2S/c1-18-12(17)7-4-10(8(13)5-9(7)14)19-11-2-3-15-6-16-11/h2-6H,14H2,1H3
InChIKeyYMWWOAUAMNLWMX-UHFFFAOYSA-N
XLogP2.14
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-5-(3-chlorophenyl)sulfanyl-4-fluorobenzoate
CID 63423823
ethyl 2-amino-4-fluoro-5-(4-fluorophenyl)sulfanylbenzoate
CID 63423428
methyl 2,4-diamino-5-fluorobenzoate
CID 171030778
methyl 4-fluoro-2-pyrimidin-4-ylbenzoate
CID 155344019
methyl 2-amino-5-(2,3-difluorophenoxy)-4-fluorobenzoate
CID 63036791
2-amino-4-fluoro-5-(4-methylpyrimidin-2-yl)sulfanylbenzamide
CID 62269451
methyl 2-amino-4-fluoro-5-[(6-methyl-3-pyridinyl)oxy]benzoate
CID 62059326
methyl 2-amino-4-bromo-5-fluorobenzoate;hydrochloride
CID 91647667
(1R)-1-(2-fluoro-6-pyrimidin-4-ylsulfanylphenyl)ethanol
CID 55239486
methyl 2-fluoro-4-nitro-5-pyrazin-2-ylsulfanylbenzoate
CID 104700224
5-fluoro-3-hydroxy-6-pyrimidin-4-ylsulfanyl-1,3-dihydroindol-2-one
CID 80759201
methyl 4-(2-fluorophenoxy)pyrimidine-5-carboxylate
CID 114213821

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate?
The IUPAC name of methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate (CID 63697305) is methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate.
What is the SMILES notation for methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate?
The canonical SMILES for methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate is COC(=O)c1cc(Sc2ccncn2)c(F)cc1N.
What is the InChIKey of methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate?
The InChIKey is YMWWOAUAMNLWMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O2S/c1-18-12(17)7-4-10(8(13)5-9(7)14)19-11-2-3-15-6-16-11/h2-6H,14H2,1H3.
What are the key properties of methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate?
methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate has a molecular weight of 279.30 g/mol, XLogP of 2.14, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-fluoro-5-pyrimidin-4-ylsulfanylbenzoate is sourced from PubChem (CID 63697305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).