[2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate

C12H11FN3O2S- — CID 174985752

IUPAC[2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate
SMILESCc1cnc(Nc2cccc(CS(=O)[O-])c2F)nc1
InChIInChI=1S/C12H12FN3O2S/c1-8-5-14-12(15-6-8)16-10-4-2-3-9(11(10)13)7-19(17)18/h2-6H,7H2,1H3,(H,17,18)(H,14,15,16)/p-1
InChIKeyUHEUIHWUOTZZFO-UHFFFAOYSA-M
MW280.30 g/mol
LogP2.05
Rot. Bonds4

About [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate

[2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate (PubChem CID 174985752) has the molecular formula C12H11FN3O2S- and a molecular weight of 280.30 g/mol. Its IUPAC name is [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate.

Molecular Properties

Compound Name[2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate
PubChem CID174985752
Molecular FormulaC12H11FN3O2S-
Molecular Weight280.30 g/mol
Exact Mass280.06
IUPAC Name[2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate
SMILESCc1cnc(Nc2cccc(CS(=O)[O-])c2F)nc1
InChIInChI=1S/C12H12FN3O2S/c1-8-5-14-12(15-6-8)16-10-4-2-3-9(11(10)13)7-19(17)18/h2-6H,7H2,1H3,(H,17,18)(H,14,15,16)/p-1
InChIKeyUHEUIHWUOTZZFO-UHFFFAOYSA-M
XLogP2.05
TPSA77.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5-methylpyrimidin-2-yl)methanesulfinate
CID 174570493
[2-(methylamino)phenyl]methanesulfinate
CID 130412847
N-(2,6-diethylphenyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109268092
(3-bromo-2-methylphenyl)methanesulfinate
CID 174525982
N-(3-ethyl-2-fluorophenyl)-1H-pyrazol-5-amine
CID 176714725
(2-fluoro-6-propylphenyl)methanesulfinate
CID 174512051
N-[(2-ethylphenyl)methyl]-5-methylpyrimidin-2-amine
CID 64693238
2-(2-fluoro-3-methylphenyl)ethanesulfinate
CID 67547054
N-[(2-fluorophenyl)methyl]-2-(2-propan-2-ylanilino)pyrimidine-5-carboxamide
CID 109256936
N-(2,6-difluorophenyl)-2-(2,4-dimethylanilino)pyrimidine-5-carboxamide
CID 109266523
N-(2,4-dimethylphenyl)-2-(2-fluoroanilino)pyrimidine-5-carboxamide
CID 109266385
N-[(2-fluorophenyl)methyl]-2-(2-methoxy-5-methylanilino)pyrimidine-5-carboxamide
CID 109256961

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate?
The IUPAC name of [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate (CID 174985752) is [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate.
What is the SMILES notation for [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate?
The canonical SMILES for [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate is Cc1cnc(Nc2cccc(CS(=O)[O-])c2F)nc1.
What is the InChIKey of [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate?
The InChIKey is UHEUIHWUOTZZFO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H12FN3O2S/c1-8-5-14-12(15-6-8)16-10-4-2-3-9(11(10)13)7-19(17)18/h2-6H,7H2,1H3,(H,17,18)(H,14,15,16)/p-1.
What are the key properties of [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate?
[2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate has a molecular weight of 280.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[(5-methylpyrimidin-2-yl)amino]phenyl]methanesulfinate is sourced from PubChem (CID 174985752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).