5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile

C10H12BrN5O2S — CID 167852521

IUPAC5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(c2ncc(Br)c(C#N)n2)CC1
InChIInChI=1S/C10H12BrN5O2S/c1-19(17,18)16-4-2-15(3-5-16)10-13-7-8(11)9(6-12)14-10/h7H,2-5H2,1H3
InChIKeyCHGWCMXBKFULMD-UHFFFAOYSA-N
MW346.21 g/mol
LogP0.19
Rot. Bonds2

About 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile

5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile (PubChem CID 167852521) has the molecular formula C10H12BrN5O2S and a molecular weight of 346.21 g/mol. Its IUPAC name is 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile
PubChem CID167852521
Molecular FormulaC10H12BrN5O2S
Molecular Weight346.21 g/mol
Exact Mass344.99
IUPAC Name5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile
SMILESCS(=O)(=O)N1CCN(c2ncc(Br)c(C#N)n2)CC1
InChIInChI=1S/C10H12BrN5O2S/c1-19(17,18)16-4-2-15(3-5-16)10-13-7-8(11)9(6-12)14-10/h7H,2-5H2,1H3
InChIKeyCHGWCMXBKFULMD-UHFFFAOYSA-N
XLogP0.19
TPSA90.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.21
LogP ≤ 50.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-bromo-5-(4-methylsulfonylpiperazin-1-yl)benzonitrile
CID 102816322
1-methylsulfonyl-4-pyrimidin-2-yl-1,4-diazepane
CID 30397162
2-(4-methylsulfonylpiperazin-1-yl)-4-(trifluoromethyl)pyrimidine
CID 36615862
6-(4-methylsulfonylpiperazin-1-yl)pyridazine-3-carbonitrile
CID 163347936
5-bromo-4-methyl-2-(3-methylsulfonylpyrrolidin-1-yl)pyrimidine
CID 90001474
1-(5-bromo-4-methylpyrimidin-2-yl)piperidine-4-carbonitrile
CID 90000857
2,4-dimethoxy-6-(4-methylsulfonylpiperazin-1-yl)-1,3,5-triazine
CID 171691645
2-(azetidin-1-yl)-5-bromo-4-methylpyrimidine
CID 127017331
N'-hydroxy-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carboximidamide
CID 136906717
1-methylsulfonyl-4-(4-pyridin-3-ylpyrimidin-2-yl)-1,4-diazepane
CID 72893326
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyridine-3-carboxylic acid
CID 63005105
tert-butyl 2-[2-(4-methylsulfonylpiperazin-1-yl)pyrimidin-5-yl]acetate
CID 135263313

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile?
The IUPAC name of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile (CID 167852521) is 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile.
What is the SMILES notation for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile?
The canonical SMILES for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile is CS(=O)(=O)N1CCN(c2ncc(Br)c(C#N)n2)CC1.
What is the InChIKey of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile?
The InChIKey is CHGWCMXBKFULMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrN5O2S/c1-19(17,18)16-4-2-15(3-5-16)10-13-7-8(11)9(6-12)14-10/h7H,2-5H2,1H3.
What are the key properties of 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile?
5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile has a molecular weight of 346.21 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-methylsulfonylpiperazin-1-yl)pyrimidine-4-carbonitrile is sourced from PubChem (CID 167852521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).