4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine

C13H20BrN5O3S — CID 134131969

IUPAC4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1
InChIInChI=1S/C13H20BrN5O3S/c1-23(20,21)19-4-2-17(3-5-19)12-11(14)10-15-13(16-12)18-6-8-22-9-7-18/h10H,2-9H2,1H3
InChIKeyAQVURZLIKRLZJO-UHFFFAOYSA-N
MW406.31 g/mol
LogP0.16
Rot. Bonds3

About 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine

4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine (PubChem CID 134131969) has the molecular formula C13H20BrN5O3S and a molecular weight of 406.31 g/mol. Its IUPAC name is 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine.

Molecular Properties

Compound Name4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
PubChem CID134131969
Molecular FormulaC13H20BrN5O3S
Molecular Weight406.31 g/mol
Exact Mass405.05
IUPAC Name4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine
SMILESCS(=O)(=O)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1
InChIInChI=1S/C13H20BrN5O3S/c1-23(20,21)19-4-2-17(3-5-19)12-11(14)10-15-13(16-12)18-6-8-22-9-7-18/h10H,2-9H2,1H3
InChIKeyAQVURZLIKRLZJO-UHFFFAOYSA-N
XLogP0.16
TPSA78.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.31
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine?
The IUPAC name of 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine (CID 134131969) is 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine.
What is the SMILES notation for 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine?
The canonical SMILES for 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine is CS(=O)(=O)N1CCN(c2nc(N3CCOCC3)ncc2Br)CC1.
What is the InChIKey of 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine?
The InChIKey is AQVURZLIKRLZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN5O3S/c1-23(20,21)19-4-2-17(3-5-19)12-11(14)10-15-13(16-12)18-6-8-22-9-7-18/h10H,2-9H2,1H3.
What are the key properties of 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine?
4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine has a molecular weight of 406.31 g/mol, XLogP of 0.16, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-bromo-4-(4-methylsulfonylpiperazin-1-yl)pyrimidin-2-yl]morpholine is sourced from PubChem (CID 134131969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).