2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine

C12H14FN3O2S — CID 175920622

IUPAC2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine
SMILES[H]/N=C1\C(F)=CN(S(=O)(=O)c2ccc(C)cc2)C([2H])N1C
InChIInChI=1S/C12H14FN3O2S/c1-9-3-5-10(6-4-9)19(17,18)16-7-11(13)12(14)15(2)8-16/h3-7,14H,8H2,1-2H3/b14-12+/i8D
InChIKeyZYNWCIYUVDFAJI-FNTZRRCSSA-N
MW284.33 g/mol
LogP1.68
Rot. Bonds2

About 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine

2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine (PubChem CID 175920622) has the molecular formula C12H14FN3O2S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine.

Molecular Properties

Compound Name2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine
PubChem CID175920622
Molecular FormulaC12H14FN3O2S
Molecular Weight284.33 g/mol
Exact Mass284.09
IUPAC Name2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine
SMILES[H]/N=C1\C(F)=CN(S(=O)(=O)c2ccc(C)cc2)C([2H])N1C
InChIInChI=1S/C12H14FN3O2S/c1-9-3-5-10(6-4-9)19(17,18)16-7-11(13)12(14)15(2)8-16/h3-7,14H,8H2,1-2H3/b14-12+/i8D
InChIKeyZYNWCIYUVDFAJI-FNTZRRCSSA-N
XLogP1.68
TPSA64.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-fluoro-6-imino-1-methyl-3-(4-methylphenyl)sulfonyl-3H-pyridin-2-one
CID 154599551
3-methylidene-1-(4-methylphenyl)sulfonylpyrrol-2-imine
CID 144646817
1,4,6,9-tetrakis-(4-methylphenyl)sulfonyl-1,4,6,9-tetraza-5-silaspiro[4.4]nonane
CID 100926262
5-fluoro-3-(4-methylphenyl)sulfonyl-4H-pyrimidin-6-amine
CID 130405504
6-imino-1-(4-methylphenyl)sulfonyl-1,3-diazinane-2,4-dione
CID 110191744
2,3-dimethyl-1-(4-methylphenyl)sulfonylpyrrole
CID 102326520
1-methyl-4,7,10-tris-(4-methylphenyl)sulfonyl-1,4,7,10-tetrazacyclododecane
CID 12035988
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
1-methyl-3-(4-methylphenyl)sulfonyl-1,2-dihydroimidazol-1-ium chloride
CID 71357438
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226
1-(4-methylphenyl)sulfonyl-2H-pyrazine
CID 69191833

Frequently Asked Questions

What is the IUPAC name of 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine?
The IUPAC name of 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine (CID 175920622) is 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine.
What is the SMILES notation for 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine?
The canonical SMILES for 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine is [H]/N=C1\C(F)=CN(S(=O)(=O)c2ccc(C)cc2)C([2H])N1C.
What is the InChIKey of 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine?
The InChIKey is ZYNWCIYUVDFAJI-FNTZRRCSSA-N. The full InChI is InChI=1S/C12H14FN3O2S/c1-9-3-5-10(6-4-9)19(17,18)16-7-11(13)12(14)15(2)8-16/h3-7,14H,8H2,1-2H3/b14-12+/i8D.
What are the key properties of 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine?
2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine has a molecular weight of 284.33 g/mol, XLogP of 1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-deuterio-5-fluoro-3-methyl-1-(4-methylphenyl)sulfonyl-2H-pyrimidin-4-imine is sourced from PubChem (CID 175920622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).