3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline

C12H13N3O2S — CID 62758794

IUPAC3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(NCc2cncnc2)c1
InChIInChI=1S/C12H13N3O2S/c1-18(16,17)12-4-2-3-11(5-12)15-8-10-6-13-9-14-7-10/h2-7,9,15H,8H2,1H3
InChIKeyFPQPGMVGQJHMOQ-UHFFFAOYSA-N
MW263.32 g/mol
LogP1.49
Rot. Bonds4

About 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline

3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline (PubChem CID 62758794) has the molecular formula C12H13N3O2S and a molecular weight of 263.32 g/mol. Its IUPAC name is 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
PubChem CID62758794
Molecular FormulaC12H13N3O2S
Molecular Weight263.32 g/mol
Exact Mass263.07
IUPAC Name3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
SMILESCS(=O)(=O)c1cccc(NCc2cncnc2)c1
InChIInChI=1S/C12H13N3O2S/c1-18(16,17)12-4-2-3-11(5-12)15-8-10-6-13-9-14-7-10/h2-7,9,15H,8H2,1H3
InChIKeyFPQPGMVGQJHMOQ-UHFFFAOYSA-N
XLogP1.49
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-ethylphenyl)methyl]-3-methylsulfonylaniline
CID 60924116
N-[(1-methylpyrazol-4-yl)methyl]-3-methylsulfonylaniline
CID 54861574
N-[(4-bromophenyl)methyl]-3-methylsulfonylaniline
CID 60699362
3-methylsulfonyl-N-(1,3-thiazol-5-ylmethyl)aniline
CID 62759833
3-methylsulfonyl-N-(thiophen-3-ylmethyl)aniline
CID 54861617
N-[3-(pyrimidin-5-ylmethylamino)phenyl]acetamide
CID 55110274
N-[(3-methoxyphenyl)methyl]-3-methylsulfonylaniline
CID 60699405
4-[(3-methylsulfonylanilino)methyl]benzamide
CID 60713201
2-fluoro-5-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline
CID 62760465
3-[(4-methylsulfonylphenyl)methylamino]benzenesulfonamide
CID 167770306
N-[(5-bromothiophen-3-yl)methyl]-3-methylsulfonylaniline
CID 54861542
3-N,3-N-dimethyl-1-N-(pyrimidin-5-ylmethyl)benzene-1,3-diamine
CID 115376077

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline?
The IUPAC name of 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline (CID 62758794) is 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline?
The canonical SMILES for 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline is CS(=O)(=O)c1cccc(NCc2cncnc2)c1.
What is the InChIKey of 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline?
The InChIKey is FPQPGMVGQJHMOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2S/c1-18(16,17)12-4-2-3-11(5-12)15-8-10-6-13-9-14-7-10/h2-7,9,15H,8H2,1H3.
What are the key properties of 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline?
3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline has a molecular weight of 263.32 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-N-(pyrimidin-5-ylmethyl)aniline is sourced from PubChem (CID 62758794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).