1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane

C12H19N3O2S — CID 72890393

IUPAC1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane
SMILESCc1ncc(S(C)(=O)=O)c(N2CCCCCC2)n1
InChIInChI=1S/C12H19N3O2S/c1-10-13-9-11(18(2,16)17)12(14-10)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3
InChIKeyYOHLSIJRMKSFNS-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.57
Rot. Bonds2

About 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane

1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane (PubChem CID 72890393) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane.

Molecular Properties

Compound Name1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane
PubChem CID72890393
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane
SMILESCc1ncc(S(C)(=O)=O)c(N2CCCCCC2)n1
InChIInChI=1S/C12H19N3O2S/c1-10-13-9-11(18(2,16)17)12(14-10)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3
InChIKeyYOHLSIJRMKSFNS-UHFFFAOYSA-N
XLogP1.57
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-(tert-butylsulfonyl)-2-tetrahydro-1H-pyrrol-1-ylpyrimidin-4-amine
CID 2778663
5-(Tert-butylsulfonyl)-2-piperidinopyrimidin-4-amine
CID 2778670
5-(Tert-butylsulfonyl)-2-methylpyrimidin-4-amine
CID 2778601
5-(Isopropylsulfonyl)-2-piperidinopyrimidin-4-amine
CID 2778668
5-(isopropylsulfonyl)-2-tetrahydro-1H-pyrrol-1-ylpyrimidin-4-amine
CID 2819755
2-Methyl-5-(propylsulfonyl)pyrimidin-4-amine
CID 2778662
2-Methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]-5-(methylsulfonyl)pyrimidine
CID 72881879
4-Fluoro-2-methyl-5-methylsulfonylpyrimidine
CID 17804395
5-(2-Fluoropropan-2-ylsulfonyl)-2-methylpyrimidine
CID 172189578
5-(Methylsulfonyl)pyrimidin-4-amine
CID 66268416
5-Ethylsulfonyl-4-fluoro-2-methylpyrimidine
CID 172414704
(1R*,6S*)-9-methyl-3-[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]-3,9-diazabicyclo[4.2.1]nonane
CID 72918671

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane?
The IUPAC name of 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane (CID 72890393) is 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane.
What is the SMILES notation for 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane?
The canonical SMILES for 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane is Cc1ncc(S(C)(=O)=O)c(N2CCCCCC2)n1.
What is the InChIKey of 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane?
The InChIKey is YOHLSIJRMKSFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-10-13-9-11(18(2,16)17)12(14-10)15-7-5-3-4-6-8-15/h9H,3-8H2,1-2H3.
What are the key properties of 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane?
1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane has a molecular weight of 269.37 g/mol, XLogP of 1.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5-methylsulfonylpyrimidin-4-yl)azepane is sourced from PubChem (CID 72890393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).