2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline

C12H12FN3O2S — CID 62760465

IUPAC2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(F)c(NCc2cncnc2)c1
InChIInChI=1S/C12H12FN3O2S/c1-19(17,18)10-2-3-11(13)12(4-10)16-7-9-5-14-8-15-6-9/h2-6,8,16H,7H2,1H3
InChIKeyRVTIEBHFAVVADG-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.63
Rot. Bonds4

About 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline

2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 62760465) has the molecular formula C12H12FN3O2S and a molecular weight of 281.31 g/mol. Its IUPAC name is 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID62760465
Molecular FormulaC12H12FN3O2S
Molecular Weight281.31 g/mol
Exact Mass281.06
IUPAC Name2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
SMILESCS(=O)(=O)c1ccc(F)c(NCc2cncnc2)c1
InChIInChI=1S/C12H12FN3O2S/c1-19(17,18)10-2-3-11(13)12(4-10)16-7-9-5-14-8-15-6-9/h2-6,8,16H,7H2,1H3
InChIKeyRVTIEBHFAVVADG-UHFFFAOYSA-N
XLogP1.63
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717610
N-[(4-bromophenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 43717602
2-fluoro-5-methyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760447
N-[(3-chloro-4-methylphenyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 106816403
2-fluoro-N-[(5-methyl-1H-pyrazol-4-yl)methyl]-5-methylsulfonylaniline
CID 43717698
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62758794
4-fluoro-3-(pyrimidin-5-ylmethylamino)benzamide
CID 62760275
N-[(6-bromo-2-pyridinyl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 115937982
N-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-5-methylsulfonylaniline
CID 63644519
N-[(4,5-dibromofuran-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 62084829
N-[(3-bromo-4-fluorophenyl)methyl]-2-chloro-5-methylsulfonylaniline
CID 43682144
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-fluoro-5-methylsulfonylaniline
CID 102832900

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline (CID 62760465) is 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline is CS(=O)(=O)c1ccc(F)c(NCc2cncnc2)c1.
What is the InChIKey of 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is RVTIEBHFAVVADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O2S/c1-19(17,18)10-2-3-11(13)12(4-10)16-7-9-5-14-8-15-6-9/h2-6,8,16H,7H2,1H3.
What are the key properties of 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline?
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 281.31 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 62760465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).