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

C9H12BrClN4O2S — CID 79072608

IUPAC5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCS(=O)(=O)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C9H12BrClN4O2S/c1-18(16,17)15-4-2-14(3-5-15)8-7(10)6-12-9(11)13-8/h6H,2-5H2,1H3
InChIKeyFDKRVDGCRVDZMG-UHFFFAOYSA-N
MW355.65 g/mol
LogP0.97
Rot. Bonds2

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

5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine (PubChem CID 79072608) has the molecular formula C9H12BrClN4O2S and a molecular weight of 355.65 g/mol. Its IUPAC name is 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine.

Molecular Properties

Compound Name5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
PubChem CID79072608
Molecular FormulaC9H12BrClN4O2S
Molecular Weight355.65 g/mol
Exact Mass353.96
IUPAC Name5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
SMILESCS(=O)(=O)N1CCN(c2nc(Cl)ncc2Br)CC1
InChIInChI=1S/C9H12BrClN4O2S/c1-18(16,17)15-4-2-14(3-5-15)8-7(10)6-12-9(11)13-8/h6H,2-5H2,1H3
InChIKeyFDKRVDGCRVDZMG-UHFFFAOYSA-N
XLogP0.97
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.65
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-(Methylsulfonyl)-1-piperazinyl]pyrimidine
CID 841759
4-[5-Bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
CID 134131969
5-Bromo-2-chloro-4-(4-cyclopropylsulfonylpiperazin-1-yl)pyrimidine
CID 134150012
5-Bromo-2-chloro-4-(4-propylsulfonylpiperazin-1-yl)pyrimidine
CID 134157397
5-Bromo-2-[4-(2-chloroprop-2-enyl)piperazin-1-yl]pyrimidine
CID 47053565
5-Bromo-2-(4-ethylpiperazin-1-yl)pyrimidine
CID 23602265
5-chloro-2-[(3S)-3-methyl-4-methylsulfonylpiperazin-1-yl]pyrimidine
CID 84596788
N-[[(3S)-1-(5-bromopyrimidin-4-yl)piperidin-3-yl]methyl]-N-methylmethanesulfonamide
CID 164629376
(3S)-1-(5-bromopyrimidin-4-yl)pyrrolidine-3-sulfonamide
CID 164643242
5-Bromo-2-(4-methylpiperazin-1-yl)pyrimidine
CID 4128158
5-Bromo-2-chloro-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 79073101
2-Chloro-5-fluoro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine
CID 79081861

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The IUPAC name of 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine (CID 79072608) is 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine.
What is the SMILES notation for 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The canonical SMILES for 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine is CS(=O)(=O)N1CCN(c2nc(Cl)ncc2Br)CC1.
What is the InChIKey of 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
The InChIKey is FDKRVDGCRVDZMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrClN4O2S/c1-18(16,17)15-4-2-14(3-5-15)8-7(10)6-12-9(11)13-8/h6H,2-5H2,1H3.
What are the key properties of 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine?
5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine has a molecular weight of 355.65 g/mol, XLogP of 0.97, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-chloro-4-(4-methylsulfonylpiperazin-1-yl)pyrimidine is sourced from PubChem (CID 79072608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).